# Highlights of Computational Physics (DCOMP) Talks @ APS 2021 March Meeting

American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2021, the meeting will be held online due to COVID-19.

To help the community quickly catch up on the work to be presented in this meeting, Paper Digest Team processed all talk abstracts, and generated one highlight sentence (typically the main topic) for each. Readers are encouraged to read these machine generated highlights / summaries to quickly get the main idea of each talk. This article is on the talks related to **Computational Physics (DCOMP)**.

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#### TABLE : Computational Physics (DCOMP)

Title | Authors | Highlight | Session | |
---|---|---|---|---|

1 | Electrostatic Control of Magnetism in a van der Waals Ferromagnetic Semiconductor | Verzhbitskiy, Ivan; Kurebayashi, Hidekazu; Cheng, Haixia; Zhou, Jun; Khan, Safe; Feng, Yuan; Eda, Goki | We find the magnetic easy-axis of doped CGT to lie within the plane of the crystal, which is in stark contrast to the out-of-plane easy-axis of the pristine material. | Session 1: 2D Magnets |

2 | Angle-resolved photoemission spectroscopy and spin dynamics measurements of MBE-grown ferromagnetic CrTe1-δ thin films | Ou, Yongxi; Pillsbury, Timothy; Rable, Jeffrey; Richardella, Anthony; Samarth, Nitin | Here, we report the MBE synthesis of ferromagnetic TMD thin films of CrTe 1-δ. | Session 1: 2D Magnets |

3 | Néel-type skyrmion in WTe2/Fe3GeTe2 van der Waals heterostructure | Wu, Yingying; Zhang, Senfu; zhang, junwei; Yin, Gen; Mao, Zhiqiang; Zhang, Xixiang; Wan, Caihua; Han, Xiufeng; Wang, Kang-Lung | In this work, we demonstrate the Dzyaloshinskii-Moriya interaction and Néel-type skyrmions are induced at the WTe 2/Fe 3GeTe 2 interface, a van der Waals heterostructure. | Session 1: 2D Magnets |

4 | Spin-orbit engineering in ferromagnetic van der Waals materials | Tafti, Fazel; Tartaglia, Thomas; Lado, Jose; Chan, Julia; Bahrami, Faranak; Burch, Kenneth; Ran, Ying | We will present triangular phase diagrams of the mixed halides and demonstrate that (a) the Curie and Weiss temperatures can be tuned continuously, (b) a frustration regime exists in these materials near CrCl 3, and (c) a metamagnetic transition is observed in the bulk crystals of CrClBrI, reminiscent of a spin-flip transition in bilayers of CrI 3. | Session 1: 2D Magnets |

5 | Structural monoclinicity and its evolution across magnetic phase transitions in few-layer CrI3 | Guo, Xiaoyu; Jin, Wencan; Ye, Zhipeng; Ye, Gaihua; Yang, Bowen; Kim, Hyun Ho; Xie, Hongchao; Tian, Shangjie; Yan, Shaohua; Lei, Hechang; Tsen, Adam; He, Rui; Zhao, Liuyan | Here, using polarization-resolved magneto-Raman spectroscopy, we have investigated layer-number, temperature, and magnetic field dependence of Raman spectra. | Session 1: 2D Magnets |

6 | Large cross-polarized Raman signal in CrI3, a first-principles study | Lei, Ming; Coh, Sinisa | We find unusually large cross-polarized Raman signature of Ag phonon mode in CrI3, in agreement with experiments. | Session 1: 2D Magnets |

7 | Competing antiferromagnetic order in transition metal dichalcogenides FexNbS2 | Wu, Shan; Xu, Zhijun; Haley, Shannon; Weber, Sophie; Maniv, Eran; Qiu, Yiming; Aczel, Adam; Neaton, Jeffrey; Analytis, James; Birgeneau, Robert | We comprehensively investigated the magnetic structures for two successive transitions at and off- stoichiometry. | Session 1: 2D Magnets |

8 | Temperature- and magnetic field-dependent Raman spectroscopy of layered, antiferromagnetic FePS3 | Simpson, Jeffrey; McCreary, Amber; Mai, Thuc; Garrity, Kevin; Dennis, Cindi; Hight Walker, Angela; Valdes Aguilar, Rolando | Using temperature- and magnetic field-dependent Raman spectroscopy as an optical probe of magnetic structure, we demonstrate that one of these Raman-active modes below T N is a magnon with a frequency of ≈3.7 THz (≈122 cm -1). | Session 1: 2D Magnets |

9 | Spin wave excitations in van der Waals honeycomb ferromagnets | Chen, Lebing; Chung, Jae-Ho; Dai, Pengcheng | In this talk, we will review and report the past and recent inelastic neutron scattering measurements of spin wave excitations in van der Waals ferromagnets CrX 3 (X = Br, Cr, I) and Cr 2Z 2Te 6 (Z = Si, Ge). | Session 1: 2D Magnets |

10 | Magnetothermal properties of honeycomb ferromagnet CrGeTe3 | Wakefield, Joshua; Kurumaji, Takashi; Suzuki, Takehito; Checkelsky, Joseph | We report the physical properties of single crystals of CrGeTe 3 grown with a self flux method focusing on magnetothermal effects. | Session 1: 2D Magnets |

11 | Magnetic-Order-Induced Band-Shift and Carrier Dynamics in CrSiTe3 Nanosheets | Jnawali, Giriraj; Pournia, Seyyedesadaf; Abbasian Shojaei, Iraj; Smith, Leigh; Gayles, Jacob; Ortiz, Brenden; Wilson, Stephen | Here we show the band-edge structure and photoresponse of the layered ferromagnet CrSiTe 3 (CST). | Session 1: 2D Magnets |

12 | Techniques for probing 2D magnetism with quantum coherent spins | Zhang, Xinyue; Wang, Yuxuan; Tartaglia, Thomas; Tafti, Fazel; Zhou, Brian | In this talk, we discuss the development and optimization of techniques for characterizing 2D magnetic systems with NV center magnetometers. | Session 1: 2D Magnets |

13 | Strain-induced change in two-dimensional antiferromagnets | Chung, Ting Fung; Zhang, Peiyao; Li, Quanwei; Yang, Sui; Zhang, Xiang | Here, we performed optical measurements to examine the effect of strain on the magnetic states of a few-layer CrI3. | Session 1: 2D Magnets |

14 | Spin-polarized conductivity and spin-dependent Seebeck effect in magnetized graphene | Ghiasi, Talieh; Kaverzin, Alexey; Dismukes, Avalon; de Wal, Dennis; Roy, Xavier; Van Wees, Bart | Spin-polarized conductivity and spin-dependent Seebeck effect in magnetized graphene | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

15 | Chiral spin excitations in graphene with proximity-induced spin-orbit coupling | Kumar, Abhishek; Maiti, Saurabh; Maslov, Dmitrii | Motivated by recent observations of CSE in the surface state of a 3D topological insulator, Bi2Se3, and in semiconductor heterostructures, we develop a theory of CSE in doped graphene with proximity-induced SOC both of Rashba or valley-Zeeman (VZ) types. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

16 | Spin Filtering Manipulation in WS2-based Magnetic Tunnel Junctions | Zatko, Victor; Galbiati, Marta; Galceran, Regina; Godel, Florian; Brus, Pierre; Bezencenent, Odile; Martin, Marie-Blandine; Servet, Bernard; Och, Mauro; Mattevi, Cecilia; Petroff, Frédéric; Fert, Albert; Dlubak, Bruno; Seneor, Pierre | We will detail a protocol to fabricate spin valves based on CVD grown WS 2 with step by step characterizations in support (Raman, photoluminescence, AFM). | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

17 | Spontaneous Valley Polarization of Interacting Carriers in a Monolayer Semiconductor | Crooker, Scott; Li, Jing; Goryca, Mateusz; Xu, Xiaodong; Wilson, Nathan; Stier, Andreas | We report magneto-absorption spectroscopy of electrostatically-gated WSe 2 monolayers in high magnetic fields up to 60 tesla. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

18 | Spatially-resolved Measurements of Spin Valley Polarization in Monolayer WSe2 | Batalden, Spencer; Mujid, Fauzia; Park, Jiwoong; Sih, Vanessa | Spatially-resolved Measurements of Spin Valley Polarization in Monolayer WSe2 | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

19 | Imaging the valley and orbital Hall effect in monolayer MoS2 | Haney, Paul; Amin, Vivek; Xue, Fei | We identify a previously unrecognized consequence of Berry curvature in these materials: an electric-field-induced change in the electrons’ charge density orientation. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

20 | Orbital Hall effect in bilayer transition metal dichalcogenides | Cysne, Tarik; Canonico, Luis; Costa, Marcio; Nardelli, Nicholas; Muniz, Roberto; Rappoport, Tatiana | Using Density Functional Theory, we show that the 2H-structural phase of a MoS 2 bilayer exhibits large orbital Hall signal in its insulating phase, in the absence of both SHE and VHE. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

21 | Orbital and Spin Hall effect: Effect of symmetry breaking and Density-Functional results for MoS2 | SAHU, PRATIK; Bhowal, Sayantika; Satpathy, Sashi | As a concrete example, we present our results from density-functional calculations for the 2D transition-metal-dichalcogenide (TMDC) materials such as MoS 2, a broken symmetry system. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

22 | Tunable Berry curvature and topological Nernst effect in biased bilayer WSe2 | Vargiamidis, Vassilios; Vasilopoulos, Panagiotis; Neophytou, Neophytos | We investigate the Berry curvature and anomalous thermoelectric transport in bilayer WSe 2 with broken inversion symmetry, e.g., due to a gate electric field, regardless of time-reversal symme-try. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

23 | Ab initio spin dynamics and spin-phonon relaxation in graphene multilayers | Habib, Adela; Xu, Junqing; Ping, Yuan; Sundararaman, Ravishankar | To this front, we present our investigations of spin dynamics and in particular spin-phonon relaxation fully from first-principles in single and bi-layer graphene in the presence of an external electric field and/or hBN substrate. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

24 | Enhancing Tunneling Current in CrX3 (X = Cl, I) Junctions using Transition Metal Dichalcogenides | Heath, Jonathan; Kuroda, Marcelo | Here we use first principles calculations within the density functional theory and Landauer’s formalism of ballistic transport to characterize 2H- MSe 2 ( M = Nb, Ta)/Cr X 3 ( X = Cl, I) based MTJs. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

25 | Orbital Hall insulating phase in transition metal dichalcogenide monolayers | Canonico, Luis; Cysne, Tarik; Molina-Sanchez, Alejandro; Muniz, Roberto; Rappoport, Tatiana | We showed that the 2H transition metal dichalcogenide (TMD) monolayers are orbital-Hall insulators [1]. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

26 | Valley-controlled transport in graphene/WSe2 heterostructures under an off-resonant polarized light | Zubair, Muhammad; Vasilopoulos, Panagiotis; Tahir, Muhammad | We investigate the electronic dispersion and transport properties of graphene/WSe 2 heterostructures in the presence of a proximity-induced spin-orbit coupling λ v, sublattice potential Δ, and an off-resonant circularly polarized light of frequency Ω and effective energy term Δ Ω. | Session 2: 2D Spintronics, Valleytronics, and Orbital Hall Effect |

27 | Network Theory Meets Materials Science | Wolverton, Christopher | Here we consider a complementary approach, a top-down study of the organizational structure of networks of materials, based on the interaction between materials themselves. | Session 3: AI Materials Design and Discovery |

28 | Neural network – assisted search for active site ensembles in dilute bimetallic nanoparticle catalysts | Marcella, Nicholas; Torrisi, Steven; Lim, Jin Soo; Kozinsky, Boris; Frenkel, Anatoly | Here we present a method that combines the in situ measurements of X-ray absorption fine structure spectroscopy (XAFS) and catalytic activity, by way of neural network modeling, to create starting configurations for theoretical reaction modeling. | Session 3: AI Materials Design and Discovery |

29 | Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks | Cangi, Attila; Ellis, J. A.; Modine, Normand; Stephens, J. Adam; Thompson, Aidan; Rajamanickam, Sivasankaran | We present a numerical modeling workflow based on deep neural networks that reproduce spatially-resolved, energy-resolved, and integrated quantities of Kohn-Sham density functional theory at finite electronic temperature to within chemical accuracy. | Session 3: AI Materials Design and Discovery |

30 | Graph Neural Network for Metal Organic Framework Potential Energy Approximation: Energy Landscape Database and Rigidity | Owen, Christopher; Zaman, Shehtab | We conclude with implications of our work for the design of MOFs for application purposes. | Session 3: AI Materials Design and Discovery |

31 | Symmetry incorporated graph convolutional neural networks for solid-state materials | Gong, Weiyi; Bai, Hexin; Chu, Peng; Ling, Haibin; Yan, Qimin | In this talk, we will demonstrate the development of a graph convolutional neural network with global and local symmetries in both real and reciprocal spaces incorporated. | Session 3: AI Materials Design and Discovery |

32 | CCDCGAN: Inverse design of crystal structures | Long, Teng; Fortunato, Nuno; Zhang, Yixuan; Shen, Chen; Gutfleisch, Oliver; Zhang, Hongbin | We have developed constrained crystal deep convolutional generative adversarial networks (CCDCGAN), which can be used to design unreported (meta-)stable crystal structures using encoded 2D latent space. | Session 3: AI Materials Design and Discovery |

33 | Network-based representation and analysis of materials space | Veremyev, Alexander; Liyanage, Laalitha; Fornari, Marco; Boginski, Vladimir; Curtarolo, Stefano; Butenko, Sergiy; Buongiorno Nardelli, Marco | In this talk, we consider the problem of mapping and exploring the materials universe using network science tools and concepts. | Session 3: AI Materials Design and Discovery |

34 | Uncovering the Relationship Between Thermal Conductivity and Anharmonicity with Symbolic Regression | Purcell, Thomas; Scheffler, Matthias; Ghiringhelli, Luca; Carbogno, Christian | Here we present descriptors of κ based on our new measure of anharmonicity, σ A [1]. | Session 3: AI Materials Design and Discovery |

35 | Enhanced Machine Learning Models for Structure-Property Mapping with Principal Covariates Regression | Cersonsky, Rose; Helfrecht, Benjamin; Fraux, Guillaume; Engel, Edgar; Ceriotti, Michele | Here we introduce a kernelized version of PCovR and demonstrate the performance of this approach in revealing and predicting structure-property relations in chemistry and materials science. | Session 3: AI Materials Design and Discovery |

36 | Graph Neural Network for Metal-Organic Framework Potential Energy Approximation | Zaman, Shehtab; Owen, Christopher; Chiu, Kenneth; Lawler, Michael | We propose a machine learning approach for estimating the potential energy of candidate MOFs, decomposing it into separate pair-wise atomic interactions using a graph neural network. | Session 3: AI Materials Design and Discovery |

37 | Towards Inverse Design of Metal-Organic Frameworks to Maximize Hydrogen Storage using Deep Learning | Phillips, Kevin; Zaman, Shehtab; Chiu, Kenneth; Lawler, Michael | We implement Generative Adversarial Networks (GANs) and Variational Autoencoders (VAEs) that utilize scaled-down voxel representations of real MOFs for the inverse design of new MOFs with maximal hydrogen adsorption. | Session 3: AI Materials Design and Discovery |

38 | Predicting geometric properties of metal-organic frameworks by fusing 3D and graph convolutional neural networks | Barkovitch, Jacob; Zhou, Musen; Zaman, Shehtab; Chiu, Kenneth; Lawler, Michael; Wu, Jianzhong | We propose a fusion model that combines a 3D convolutional neural network and a graph convolutional neural network to predict geometric properties of MOFs such as Henry’s constant, surface area, pore limiting diameter, and largest cavity diameter. | Session 3: AI Materials Design and Discovery |

39 | Generating Multiscale Amorphous Molecular Structures Using Deep Learning: A Study in 2D | Simine, Lena; Kilgour, Michael; Gastellu, Nicolas; Hui, David; Bengio, Yoshua | We present a method based on deep learning that leverages the finite range of structural correlations for an autoregressive generation of disordered molecular aggregates up to arbitrary size from small-scale computational or experimental samples. | Session 3: AI Materials Design and Discovery |

40 | Machine Learning and Evolutionary Prediction of Superhard B-C-N Compounds | Chen, Cheng-Chien; Chen, Wei-Chih; Vohra, Yogesh | We build random forests models to predict mechanical properties of a compound, using only its chemical formula as input. | Session 3: AI Materials Design and Discovery |

41 | Machine Learning Prediction of the Quasiparticle and Optical Gaps | Olson, Sydney; Biswas, Tathagata | Machine Learning Prediction of the Quasiparticle and Optical Gaps | Session 3: AI Materials Design and Discovery |

42 | Using machine learning to optimize optical response of all-dielectric core-shell nanoparticle | Hoxie, David; Bangalore, Purushotham; Appavoo, Kannatassen | Here we utilize a neural network to train, and subsequently compute Mie optical responses for multi-layer nanoparticles, consisting of amorphous silicon as the core and silicon dioxide as the coating. | Session 3: AI Materials Design and Discovery |

43 | A Novel Artificial Intelligence Platform Applied to the Generative Design of Polymer Dielectrics | Gurnani, Rishi; Kamal, Deepak; Tran, Huan; Ramprasad, Rampi | Here, we present a novel AI platform for the generative design of polymers and use it to discover promising dielectric materials. | Session 3: AI Materials Design and Discovery |

44 | Machine learning the molecular dipole moment with atomic partial charges and atomic dipoles | Veit, Max; Wilkins, David`; Yang, Yang; Distasio, Robert; Ceriotti, Michele | We represent the dipole with a physically-inspired machine learning model that captures the two distinct physical effects contributing to molecular polarization: Local atomic polarization is captured within the symmetry-adapted Gaussian process regression (SA-GPR) framework, while long-range movement of charge is captured by assigning a scalar charge to each atom. | Session 3: AI Materials Design and Discovery |

45 | Machine learning as a solution to the electronic structure problem | Gonzalez, Beatriz; Ramprasad, Rampi | Here, we explore the applicability of this latter methodology using deep learning neural networks to learn and predict the electronic structure of carbon, for a large variety of allotropes [1], and its extension to hydrocarbon molecules and polymers. | Session 3: AI Materials Design and Discovery |

46 | Machine-learning-assisted prediction of the power conversion efficiencies of non-fullerene organic solar cells | Yoshimoto, Yuta; Kamijima, Chihiro; Takagi, Shu; Kinefuchi, Ikuya | We create a new dataset composed of over 1500 non-fullerene organic solar cells (NF-OSCs) by curating experimental data from recently published literature. | Session 3: AI Materials Design and Discovery |

47 | Predicting the Absorption Spectra of Azobenzene Dyes | Stanev, Valentin; Maehashi, Ryota; OHTA, YOSHIMI; Takeuchi, Ichiro | With the reduced set of predictors, we trained separate regression models to predict the absorption at different wavelengths in the UV – visible light range. | Session 3: AI Materials Design and Discovery |

48 | A Machine Learned Model for Solid Form Volume Estimation Based on Packing-Accessible Surface and Molecular Topological Fragments | Bier, Imanuel; Marom, Noa | We present a machine learned model for predicting the volume of a homomolecular crystal from the single molecule structure. | Session 3: AI Materials Design and Discovery |

49 | Predicting outcomes of catalytic reactions using machine learning | Rhone, Trevor; Hoyt, Robert; O’Connor, Christopher; Montemore, Matthew; Kumar, Challa; Friend, Cynthia; Kaxiras, Efthimios | In this talk we show that machine learning can be used to accurately predict the outcomes of catalytic reactions on the surface of oxygen-covered and bare gold in a database. | Session 3: AI Materials Design and Discovery |

50 | Optical engineering of carbon-based nanowires using machine learning | Shapera, Ethan; Heil, Christoph; Braeuninger-Weimer, Philipp | We demonstrate engineering of the optical response of graphene nanoribbons using density functional theory to compute bandgaps and dielectric functions and machine learning. | Session 3: AI Materials Design and Discovery |

51 | Machine Learning the Long-Time Dynamics of Spin Ice | Sherman, Kyle; Chatterjee, Snigdhansu; Karim, Rejaul; Mcilhany, Kevin; Pauluis, Olivier; Trinkle, Dallas; Lawler, Michael | In the interest of increasing the scale of simulations, we’ve implemented a convolutional neural network which contains no dense layers. | Session 3: AI Materials Design and Discovery |

52 | Machine-Learning Thermal Properties | Gaines II, Dale; Xia, Yi; Wolverton, Christopher | Here, we train a simple machine-learning model to efficiently predict the vibrational entropy and free energy of materials from composition alone. | Session 3: AI Materials Design and Discovery |

53 | Capturing and Leveraging Computational and Experimental Data in Materials Physics | Chan, Maria | In this talk, we will discuss efforts in generating, capturing, and leveraging computational and experimental data, with examples in generation of computational defect properties datasets, capturing microscopy data, and combining streams of computational and experimental data. | Session 3: AI Materials Design and Discovery |

54 | Physics-Informed Data-Driven Approach for Optimizing Electrocaloric Cooling | Gong, Jie; Mehta, Rohan; McGaughey, Alan | We build a random forest regression model on the data set. | Session 3: AI Materials Design and Discovery |

55 | First-Principles Prediction of Substrate Induced Changes in Layered Nanomaterials via Physics-Based Machine Learning | Neogi, Sanghamitra; Pimachev, Artem | It is highly desirable to formulate a method that is capable to learn the information from high-cost calculations and predict propertie of a wide range of configurations. | Session 3: AI Materials Design and Discovery |

56 | Featureless adaptive optimization accelerates functional electronic materials design | Wang, Yiqun; Rondinelli, James | Electronic materials exhibiting multiple phase transitions between metastable states with distinct physical properties are challenging to decoding using conventional machine learning methods owing to data scarcity and absence of physically meaningful materials descriptors. | Session 3: AI Materials Design and Discovery |

57 | Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures | Pan, Hillary; Ganose, Alex; Horton, Matthew; Aykol, Muratahan; Persson, Kristin; Zimmermann, Nils; Jain, Anubhav | Apart from performance on the benchmark, we provide other analyses that may be important for implementation of these algorithms such as computational demand and sensitivity towards small perturbations that mimic thermal motion. | Session 3: AI Materials Design and Discovery |

58 | Prediction of atomization energies using entropic data representation and machine learning | De La Rosa, Michael; Munoz, Jorge | We introduce a new method of data representation using a novel information entropy metric that is unaffected by the size or order of the Coulomb matrix. | Session 3: AI Materials Design and Discovery |

59 | Highly Accurate Machine Learning Point Group Classifier for Crystals | Alsaui, Abdulmohsen; Alqahtani, Saad; Mumtaz, Faisal; Alsayoud, Ibrahim; Al Ghadeer, Mohammed; Muqaibel, Ali; Rashkeev, Sergey; Baloch, Ahmer; Alharbi, Fahhad | In this work, the first step is to generate a space of all possible ternary compounds based on the common and uncommon oxidation states of 77 elements. | Session 3: AI Materials Design and Discovery |

60 | CRYSPNet: Machine Learning Tool for Crystal Structure Predictions | liang, haotong; Stanev, Valentin; Kusne, Aaron; Takeuchi, Ichiro | As an alternative, we developed a tool, CRYSPNet, that can predict the Bravais lattice, space group, and lattice parameters of a material based on its chemical formula. | Session 3: AI Materials Design and Discovery |

61 | Machine learning materials properties for small datasets | De Breuck, Pierre-Paul; Hautier, Geoffroy; Rignanese, Gian-Marco | In this work, a novel all-round framework is presented which relies on a feedforward neural network and the selection of physically-meaningful features. | Session 3: AI Materials Design and Discovery |

62 | Identifying "materials genes" by symbolic regression: The hierarchical SISSO approach | Foppa, Lucas; Purcell, Thomas; Levchenko, Sergey V.; Scheffler, Matthias; Ghiringhelli, Luca | In particular, we discuss a new strategy for discovering more complicated relationships between the features and properties by exploiting the learning of simpler, but related properties: the hierarchical sure-independence screening and sparsifying operator (hiSISSO) approach. | Session 3: AI Materials Design and Discovery |

63 | A massive dataset of synthesis-friendly hypothetical polymers | Rajan, Arunkumar; Kim, Chiho; Kuenneth, Christopher; Kamal, Deepak; Gurnani, Rishi; Batra, Rohit; Ramprasad, Rampi | It aims to build data-driven models to instantaneously predict the properties of polymers, and use this capability to screen a large candidate set of polymers to identify promising ones based on their predicted properties. | Session 3: AI Materials Design and Discovery |

64 | Bayesian Optimization Approach for Discovery of High-Capacity Small-Molecule Adsorption in Metal-Organic Frameworks | Taw, Eric; Neaton, Jeffrey | Using ~51,000 hypothetical MOF structures and data calculated from [1] for CH 4, we show it is possible to identify candidates for high-performance CH 4 adsorbents by calculating uptake capacities for <1% of the database using Bayesian optimization. | Session 3: AI Materials Design and Discovery |

65 | Data-driven studies of the magnetic anisotropy of two-dimensional magnetic materials | Xie, Yiqi; Rhone, Trevor; Tritsaris, Georgios; Grånäs, Oscar; Kaxiras, Efthimios | Our data-driven study aims to uncover physical insights into the microscopic origins of magnetism in reduced dimensions and to demonstrate the success of a high-throughput computational approach for the targeted design of quantum materials with potential applications from sensing to data storage. | Session 3: AI Materials Design and Discovery |

66 | Learning about learning by many-body systems | Yunger Halpern, Nicole | Learning about learning by many-body systems | Session 4: AI and Statistical/Thermal Physics |

67 | Can artificial intelligence learn and predict molecular dynamics? | Tiwary, Pratyush | In this talk we draw parallels between such tasks, and the efficient sampling of complex molecules with hundreds of thousands of atoms. | Session 4: AI and Statistical/Thermal Physics |

68 | Optimal machine intelligence near the edge of chaos | Feng, Ling; Zhang, Lin; Lai, Choy Heng | We develop a general theory that reveals the exact edge of chaos for generic non-linear systems is the boundary between the chaotic phase and the (pseudo)periodic phase arising from Neimark-Sacker bifurcation. | Session 4: AI and Statistical/Thermal Physics |

69 | Using learning by confusion to identify the order of a phase transition | Richter-Laskowska, Monika; Maska, Maciej | For a few selected models we demonstrate how this method can be used to distinguish between first and second order phase transitions. | Session 4: AI and Statistical/Thermal Physics |

70 | Asymptotic stability of the neural network and its generalization power | Zhang, Lin; Feng, Ling; Chen, Kan; Lai, Choy Heng | Based on this, we propose a method to calculate a lower bound for the regularization strength which could maintain the model at the boundary of stability. | Session 4: AI and Statistical/Thermal Physics |

71 | Renormalized Mutual Information for Artificial Scientific Discovery | Sarra, Leopoldo; Aiello, Andrea; Marquardt, Florian | We develop a new “renormalized” version, with the same physical meaning but finite. | Session 4: AI and Statistical/Thermal Physics |

72 | How neural nets compress invariant manifolds | Paccolat, Jonas; Petrini, Leonardo; Geiger, Mario; Tyloo, Kevin; Wyart, Matthieu | We study how neural networks compress uninformative input space in models where data lie in d dimensions, but whose label only vary within a linear manifold of dimension d p < d. | Session 4: AI and Statistical/Thermal Physics |

73 | Perturbation Theory for the Information Bottleneck | Ngampruetikorn, Vudtiwat; Schwab, David | Here we derive a perturbation theory for the IB method and report new analytical results for the learning onset – the limit of maximum relevant information per each bit, extracted from data. | Session 4: AI and Statistical/Thermal Physics |

74 | Real-space mutual information neural estimation algorithm for single-step extraction of renormalisation group-relevant degrees of freedom | Gokmen, Doruk Efe; Ringel, Zohar; Huber, Sebastian; Koch-Janusz, Maciej | We develop an efficient numerical algorithm based on recent rigorous results on mutual information estimation with neural networks. | Session 4: AI and Statistical/Thermal Physics |

75 | Deep learning in phase transition prediction of disordered materials | Kamrava, Serveh; Sahimi, Muhammad | We present a deep neural network (DNN) for predicting such properties of two- and three-dimensional systems and in particular their percolation probability, the threshold p c. All the predictions are in excellent agreement with the data. | Session 4: AI and Statistical/Thermal Physics |

76 | Replacing the linear Schröding equation for a quantum state with a non-linear equation for the local information | Klein Kvorning, Thomas | In this talk, I will show how one can time-evolve local information, i.e., the local density matrices of a system, in a closed way, without invoking the full state of the system. | Session 5: Advances in Computational Physics |

77 | Quantum Monte Carlo Results for Rényi Entanglement Entropy in the Bose-Hubbard Model | Casiano-Diaz, Emanuel; Herdman, Chris; Del Maestro, Adrian | In this talk we report Rényi Entanglement Entropies in the D-dimenisional Bose-Hubbard Model computed via quantum Monte Carlo simulations. | Session 5: Advances in Computational Physics |

78 | Quantum caustics in the dynamics of the three mode Bose-Hubbard model | Kirkby, Wyatt; O’Dell, Duncan | Here we show that the dynamics following a quench in the Bose-Hubbard trimer leads to discretized codimension-3 versions of classical wave catastrophes including the hyperbolic umbilic and elliptic umbilic catastrophes. | Session 5: Advances in Computational Physics |

79 | Scrambling and chaos in quantum spin chains: insights from matrix product states | Li, Chengshu; Keselman, Anna; Lantagne-Hurtubise, Etienne | We develop an approach to investigate scrambling, as measured by out-of-time-order correlators (OTOCs), in one-dimensional quantum systems. | Session 5: Advances in Computational Physics |

80 | On the Unification of Nature’s Complexities via a Matrix Permanent: Critical Phenomena, Fractals, Quantum Computing, #P/NP-Complexity | Kocharovsky, Vitaly; Kocharovsky, Vladimir; Tarasov, Sergey | We find a remarkable explicit connection between the major types of complexity in nature [Entropy 22, 322 (2020)]. | Session 5: Advances in Computational Physics |

81 | Vacancy elastodiffusion around cavities in aluminium: Fast first passage algorithms based on Krylov subspace projection techniques | Kaur, Savneet; Athènes, Manuel; Creuze, Jérôme | The Kinetic Monte Carlo method is widely used in material science to simulate the microstructural evolution of alloys under irradiation. | Session 5: Advances in Computational Physics |

82 | Determining the potential of ZnO surfaces for Fischer-Tropsch synthesis using Car–Parrinello molecular dynamics | DeSilva, Charith | From the results of the molecular dynamics simulations we propose that the ZnO dimer-defect surfaces can absorb and break the bonds of certain molecules, which is vital to the FTS process. | Session 5: Advances in Computational Physics |

83 | Molecular Simulation of Gas Transport Through Cylindrical Pores | Yu, Yue; Zhang, Kai | We perform molecular dynamics simulation of binary hard spheres diffusing through rigid membranes filled with cylindrical pores. | Session 5: Advances in Computational Physics |

84 | Photoionization of Ca~XVII-XIX | Nahar, Sultana | Characteristic features of photoionization of He- and Li-like Ca, Ca~XVII and Ca~XIX,`have been studied using the relativistic Breit-Pauli R-matrix method and close coupling approximation. | Session 5: Advances in Computational Physics |

85 | Analytical theory of a self-consistent magnetopause in a collisionless plasma | Kocharovsky, Vladimir; Kocharovsky, Vitaly; Martyanov, Vladimir; Nechaev, Anton | Analytical theory of a self-consistent magnetopause in a collisionless plasma | Session 5: Advances in Computational Physics |

86 | Modelling of interplanetary magnetic clouds evolution. | Bahrim, Cristian; Weaver, Talon; Romashets, Evgeny | In this work, we study changes of magnetic cloud shapes on their travel from the solar corona to the Earth’s orbit. | Session 5: Advances in Computational Physics |

87 | A Covariant Field Reformulation of Classical Electrodynamics | Maier, William | A Covariant Field Reformulation of Classical Electrodynamics | Session 5: Advances in Computational Physics |

88 | Efficient Parallelization Scheme for Periodic Coupled Cluster Theory | Gao, Yang; Helms, Phillip; Solomonik, Edgar; Chan, Garnet | We present a novel strategy for tensor contractions in periodic coupled cluster theory. | Session 5: Advances in Computational Physics |

89 | Facile Phase Retrieval with Vector Angular Momentum Beams | Ahuja, Gaurav; Muminov, Baurzhan; Vuong, Luat | In this paper we demonstrate a non-interferometric, non-iterative, experimentally and computationally simple method for phase retrieval using an elliptically-polarized vortex vector beam. | Session 5: Advances in Computational Physics |

90 | X-ray Magnetic Linear Dichroism Studies of Electrical Switching of Antiferromagnetic Order in α-Fe2O3 Epitaxial Films | Cogulu, Egecan; Statuto, Nahuel; Cheng, Yang; Yu, Sisheng; Yang, Fengyuan; Chopdekar, Rajesh; Ohldag, Hendrik; Kent, Andrew | In this study, we report direct observation of spin reorientation in response to current pulses in (0001) α-Fe 2O 3/Pt heterostructures. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

91 | Experimental evidence of the strain-enhanced magnetic anisotropy in antiferromagnet Cr2O3 thin films | Liu, Haoyu; Yuan, Wei; Li, Junxue; Ortiz, Victor; Shi, Jing | Here we perform spin Seeback effect (SSE) measurements on epitaxial Cr 2O 3 thin films grown on Al 2O 3 substrates to demonstrate the presence of the strain-enhanced magnetic anisotropy. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

92 | First-principles study on the new eightfold magnetic anisotropy in a two-dimensional oxide | Chen, Hanghui; Cui, Zhangzhang; Grutter, Alexander; Zhou, Hua; Cao, Hui; Dong, Yongqi; Gilbert, Dustin; Wang, Jingyuan; Liu, Yi-Sheng; Ma, Jiaji; Hu, Zhenpeng; Guo, Jinghua; Xia, Jing; Kirby, Brian; Shafer, Padraic; Arenholz, Elke; Zhai, Xiaofang; Lu, Yalin | Our work demonstrates that correlation effects can be exploited to substantially change spin-orbit interactions, stabilizing unprecedented properties in two-dimensional magnets and opening rich opportunities for low-power, multistate device applications. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

93 | Spatially resolving spin texture control and manipulation in ferroic heterostructures | Chopdekar, Rajesh | I will discuss the use of X-ray photoemission electron microscopy (PEEM) with both x-ray linear and circular dichroism to spatially and chemically resolve shape- and voltage-controlled ferroic order in heterostructures of AFM, ferroelectric(FE), and ferromagnetic (FM) layers including (La,Sr)FeO 3 3,4, and CoFe/(La,Bi)FeO 3 5. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

94 | Engineering Magnetic Interactions in Complex Oxide Heterostructures | Takamura, Yayoi; Lee, Michael; Lyu, Peifen; Chopdekar, Rajesh; Scholl, Andreas; Retterer, Scott | These studies demonstrate that complex oxide heterostructures provide a unique platform for engineering spin textures for future memory and spintronic device applications. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

95 | Emergent Ferromagnetism at the (111) LaNiO3/LaAlO3 Interface | Kane, Margaret; Vailionis, Arturas; Riddiford, Lauren; Mehta, Apurva; Grutter, Alexander; Balakrishnan, Purnima; N’Diaye, Alpha; Suzuki, Yuri | Recently, we have found that the unique strain state at the (111) LaNiO 3/LaAlO 3 interface stabilizes a ferromagnetic, insulating phase in LNO. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

96 | Site-specific spectroscopic measurement of spin and charge in (LuFeO3)m/(LuFe2O4)1 multiferroic superlattices | Fan, Shiyu | This is because macroscopic techniques characterize average responses rather than the role of individual iron centres. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

97 | Geometric influence on the Net Magnetic Moment in LaCoO3 thin films | Joshi, Toyanath; Belanger, David; Wen, Wen; Lederman, David | Here, we will present a common basis for these strikingly different magnetic behaviors under different strain conditions using x-ray diffraction and magnetization measurements on PLD grown LaCoO 3 thin films. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

98 | Topotactic Transformations in Cobaltite Thin Films | Chiu, I-Ting; Lee, Minhan; Cheng, Shaobo; Zhang, Zhen; Zhang, Shenli; Lapa, Pavel; Heki, Larry; Feng, Mingzhen; Shafer, Padraic; N’Diaye, Alpha; Mehta, Apurva; Schuller, Jon; Galli, Giulia; Ramanathan, Shriram; Zhu, Yimei; Schuller, Ivan; Takamura, Yayoi | In this work, a series of topotactic transformations between these perovskite-related phases has been observed in La 0.7Sr 0.3CoO 3- d thin films upon annealing under highly reducing conditions. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

99 | Octahedral continuity and emergent magnetism in confined SrRuO3 | Ali, Zeeshan; Saghayezhian, Mohammad; Shin, Donghan; Wang, Zhen; O’Hara, Andrew; Siwakoti, Prahald; Howe, David; Zhu, Yimei; Pantelides, Sokrates; Zhang, Jiandi | We report experimental and theoretical investigations of emergent properties of heterostructures with one- or two-unit cells of SrRuO 3 (SRO) between two materials, SrTiO 3 (STO, insulating, diamagnetic) or CaRuO 3 (CRO, metallic, paramagnetic). | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

100 | Magnetoelectric coupling and decoupling in multiferroic hexagonal YbFeO3 thin films | Li, Xin; Yun, Yu; Xu, Xiaoshan | In this work, we have studied the response of magnetization to ferroelectric switching in thin-film hexagonal YbFeO 3, a paradigmatic improper multiferroic. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

101 | Reversible hydrogen-ion control of the antiferromagnetic anisotropy in α-Fe2O3 | Jani, Hariom; Linghu, Jiajun; Hooda, Sonu; Chopdekar, Rajesh; LI, Changjian; Omar, Ganesh Ji; Prakash, Saurav; Yonghua, Du; yang, Ping; Banas, Agnieszka; Banas, Krzysztof; Ghosh, Siddhartha; Ojha, Sunil; Umapathy, G. R.; Kanjilal, Dinakar; Ariando, Ariando; Pennycook, Stephen; Arenholz, Elke; Radaelli, Paolo G.; Coey, J M; Feng, Yuan; Venkatesan, Thirumalai | Here we demonstrate a novel proof-of-principle ionic approach to drive a 90° spin-reorientation reversibly in the earth-abundant antiferromagnetic insulator α-Fe 2O 3 (hematite) – now an emerging spintronic material that hosts exotic topological antiferromagnetic spin-textures and long magnon-diffusion lengths. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

102 | Exploring the interplay between electronic doping, magnetism, and Ni diffusion in NiO from first principles. | Waters, Michael; Rondinelli, James | Our work highlights the complexity of diffusion in even structural simply but strongly correlated oxides with practical recommendations for corrosion resistance that may be transferable to diffusion-mediated redox processes in energy storage materials. | Session 6: Antiferromagnetism and Emergent Magnetism in Oxide Thin Films |

103 | Machine learned force fields: status and challenges | Csanyi, Gabor | I will make the somewhat bold claim that over the past 10 years, a new computational task has been defined and solved for extended material systems: this is the analytic fitting of the Born-Oppenheimer potential energy surface as a function of nuclear coordinates under the assumption of medium-range interactions, out to 5-10 Å. | Session 7: Atomistic Simulations via Machine Learning Potentials |

104 | Expanding the time- and length-scale of ab initio molecular dynamics with deep neural network potentials | Andrade, Marcos; Zhang, Linfeng; Ko, Hsin-Yu; Sommers, Grace; Car, Roberto; Selloni, Annabella | In this talk, after a brief discussion of the Deep Potential (DP) method, I will focus on recent applications of DP molecular dynamics (DPMD) to the study of chemical reactions, amorphous materials and vibrational spectroscopies of water. | Session 7: Atomistic Simulations via Machine Learning Potentials |

105 | Machine learned exchange and correlation functionals in density functional theory: progress and applications | Fernandez, Marivi; Dick, Sebastian | In this talk I will review our framework to create density functionals by using supervised machine learning. | Session 7: Atomistic Simulations via Machine Learning Potentials |

106 | Towards Mainstream Machine Learning Force Fields | Tkatchenko, Alexandre | Here I discuss our developments of symmetry-adapted gradient-domain machine learning (sGDML) framework for MLFFs generally applicable for modeling of molecules, materials, and their interfaces. | Session 7: Atomistic Simulations via Machine Learning Potentials |

107 | Global Neural Network Potential for Material Simulation and Catalysis | Liu, Zhi-Pan | We describe in detail the current implementation of the SSW-NN method with particular focuses on the size of the global data set and the simultaneous energy/force/stress NN training procedure. | Session 7: Atomistic Simulations via Machine Learning Potentials |

108 | Accelerating Large-Scale Excited-State GW Calculations on Leadership Class HPC Systems | Del Ben, Mauro; Yang, Charlene; Li, Zhenglu; Da Jornada, Felipe; Louie, Steven; Deslippe, Jack | These techniques include the efficient use of accelerated libraries; asynchronous memory transfer, execution and overlap with MPI communication; batched operations; shared memory; and exploitation of high-performance memory to accelerate I/O. | Session 8: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

109 | From LSMS to MuST: Large scale first principles materials calculations at the exascale | Eisenbach, Markus; Liu, Xianglin; Karabin, Mariia; ghosh, Swarnava; Wang, Yang; Terletska, Hanna; Mondal, Wasim; Tam, Ka-Ming; Zhang, Yi; Chioncel, Liviu | We present recent development of our Locally-selfconsistent Multiple Scattering (LSMS) code for scalable large scale first principles density functional calculations of materials. | Session 8: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

110 | Recently Added Features, Scaling and Performance of the Real-Space MultiGrid (RMG) Code on Exascale Architectures | Briggs, Emil; Lu, Wenchang; Bernholc, Jerry | We describe the solutions to these problems implemented in RMG as well as the results for large scale ab-initio calculations that use the recently implemented features of RMG: hybrid functionals, semi-local pseudopotentials and spin orbit coupling. | Session 8: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

111 | QMCPACK’s Exascale Performance Portability Strategies | Kent, Paul; Doak, Peter; Dewing, Mark; Luo, Ye | For real-space QMC algorithms we have adopted a new design and parallelization strategy in the Monte Carlo to increase the numerical work that can be exposed to the GPUs and to allow for the increase of asynchronous operations. | |

112 | A Pseudo-BCS Wavefunction from Density Matrix Decomposition: Application in Auxiliary-Field Quantum Monte Carlo | Xiao, Zhi-Yu; Shi, Hao; Zhang, Shiwei | We present a method to construct pseudo-BCS wave functions from the one-body density matrix. | |

113 | GPU-Acceleration of the ELPA2 Distributed Eigensolver for Applications in Electronic Structure Theory | Yu, Victor; Moussa, Jonathan; Kus, Pavel; Marek, Andreas; Messmer, Peter; Yoon, Mina; Lederer, Hermann; Blum, Volker | We here present our (NVIDIA) GPU-oriented development of the ELPA two-stage tridiagonalization eigensolver (ELPA2), including GPU offloading based on the cuBLAS library, and CUDA kernels to speed up the back-transformation of eigenvectors, which can be the computationally most expensive part of the two-stage tridiagonalization algorithm. | |

114 | Discrete discontinuous basis projection (DDBP) method for large-scale electronic structure calculations. | Xu, Qimen; Suryanarayana, Phanish; Pask, John | In this work, we present an approach to accelerate such calculations several-fold, without loss of accuracy, by systematically reducing the cost of the key computational step: the determination of the Kohn-Sham orbitals spanning the occupied subspace. | |

115 | MERA++: An Implementation of the Multi-scale Entanglement Renormalization Ansatz | Alvarez, Gonzalo | I will introduce MERA++, a computer program that implements MERA in two parts: a symbolic code and a numeric code. | |

116 | Matrix Product States in the Continuum and Cold Atomic Gases | Peacock, Clayton; Ljepoja, Aleksandar; Bolech, Carlos | In this talk we present an update on the continuum formulation of Matrix Product States (cMPS) to describe one dimensional dilute quantum gases. | |

117 | Overcoming the noncausality problem in nonlocal extensions of dynamical mean-field theory | Backes, Steffen; Sim, Jae-Hoon; Biermann, Silke | We present a new approach of extending the local DMFT equations to nonlocal correlations, which preserves causality and has a physically intuitive interpretation. | |

118 | Coupling interoperable software for quantum simulations of materials | Govoni, Marco; Ma, He; Sheng, Nan; Dong, Sijia; Gygi, Francois; Galli, Giulia | We present simulations that include machine learning techniques and hybrid classical-quantum computations aimed at studying both optically activated processes at finite temperature and strongly correlated states 3. | |

119 | Implementation of spin-orbit coupling in the Real-space MultiGrid (RMG) code | Lu, Wenchang; Briggs, Emil; Bernholc, Jerry; Pham, Anh; Ganesh, Panchapakesan | We implemented spin-orbit coupling in the open-source DFT electronic structure package RMG, www.rmgdft.org, which scales well from workstations to the latest CPU-GPU supercomputers. | |

120 | Magnetic and charge orders in the ground state of the 2D repulsive Hubbard model | Xu, Hao; Qin, Mingpu; Shi, Hao; He, Yuan-Yao; Vitali, Ettore; Zhang, Shiwei | We systematically study the ground state of the two-dimensional repulsive Hubbard model as a function of doping and interaction strengths, using the auxiliary field quantum Monte-Carlo (AFQMC) method combined with a self-consistent constraint to control the sign problem. | |

121 | Preparing for exascale: additive manufacturing process modeling at the fidelity of the microstructure | Belak, James; CoPA, Team; EaxAM, Team | Here, we present an overview of the motifs of computational materials science, from the “particles” used by molecular dynamics to the “grids” used by phase-field models and the various solution algorithms. | |

122 | A Path to the Exascale for Atomistic Simulations with Improved Accuracy, Length and Time Scales | Wood, Mitchell; Thompson, Aidan; Plimpton, Steven; Niklasson, Anders M. N.; Perez, Danny | New parallel time-acceleration methods such as sublattice-ParSplice and local hyperdynamics have been developed along with quantum accurate machine learned interatomic potentials to study damage accumulation in plasma facing materials. | |

123 | Accelerating Quantum Molecular Dynamics simulations with GPUs | Fattebert, Jean-Luc | In this talk I will present some software library solutions in development to facilitate porting electronic structure codes to new architectures, as well as some parallel strategies and algorithms that can help speed up time-to-solution in real applications. | |

124 | Computational cost – accuracy comparison for machine learned interatomic models across hardware | Reeve, Sam; Ganesan, Kashyap; Desai, Saaketh; Belak, James | In light of the continued conversion towards GPUs (and hybrid CPU/GPU) in scientific computing and particularly exascale computing, we demonstrate performance portable ML interatomic models, including Behler-style neural network (NNP) and spectral neighbor analysis (SNAP) potentials, employing the Kokkos programming model and the Co-design center for Particle Applications (CoPA) Cabana particle library. | |

125 | QTensor: Parallel Quantum Circuit Simulator | Alexeev, Yuri; Lykov, Danylo; Ibrahim, Cameron; Galda, Alexey | We present a parallel quantum circuit simulator* designed to run on large supercomputers with the eventual goal to run at scale on exa-scale supercomputers Aurora and Frontier. | |

126 | Memory-function approach for electronic transport in disordered solids | Troppenz, Maria; Green, Brett; Rigamonti, Santiago; Draxl, Claudia; Sofo, Jorge | We present an ab initio method for the evaluation of transport coefficients from electronic-structure calculations which goes beyond the relaxation-time approximation. | |

127 | Scalable Frameworks for Reinforcement Learning for Control of Self-Assembling Materials and for Chemistry Design | Sweeney, Christine; Welch, Paul; Schram, Malachi; Ward, Logan | The ExaLearn Exascale Computing Project has developed scalable frameworks for reinforcement learning (RL) to create policies to control scientific processes such as the self-assembly of block copolymers and chemical design. | |

128 | Gauge-covariant derivatives of the Berry curvature and orbital moment by Wannier interpolation | Liu, Xiaoxiong; Herrera, Miguel Ángel; Tsirkin, Stepan; Souza, Ivo | We demonstrate the method with ab initio calculations on real materials, as well as tight-binding toy models. | |

129 | First-Principle Calculation of Charge Carrier Mobility in 3D and 2D Hybrid Perovskites | zhang, xiaoliang; Brooks, Andrew; Zhang, Xiaoguang | We calculate the self-energy by matching the imaginary part of complex wave vector of the effective medium to that of the real configuration, where the interference effect between neighboring supercells is removed by an absorbing complex potential. | |

130 | Energy of many-particle quantum states | Ghale, Purnima; Johnson, Harley | Here, we derive a functional form for the energy of quantum many-particle systems from first principles. | |

131 | Non-Kramers doublet ground state of the triangular-lattice spin-liquid candidate TbInO3 | Ye, Mai; Xu, Xianghan; Wang, Xiangyue; Kim, Jaewook; Cheong, Sang-Wook; Blumberg, Girsh | In particular, we demonstrate that the Tb ions have a non-Kramers doublet ground state, and these doublets from a triangular magnetic lattice. | Session 9: Bulk Complex Oxides: Experiments |

132 | Partial melting of the charge order in the mixed-valent homometallic ludwigite Co22+Co3+BO5 | Galdino, Carlos; Medrano, Cynthia; Freitas, Daniele; Azevedo, Gustavo; Pinheiro, Carlos; Continentino, Mucio; Granado, Eduardo | Partial melting of the charge order in the mixed-valent homometallic ludwigite Co22+Co3+BO5 | Session 9: Bulk Complex Oxides: Experiments |

133 | Magnetic properties and magnetic structure of the frustrated quasi-one-dimensional antiferromagnet SrCuTe2O6 | Saeaun, Pakornsak; Zhao, Yang; Piyawongwatthana, Pharit; Sato, Taku; Chou, Fangchang; Avdeev, Maxim; Gitgeatpong, Ganatee; Matan, kittiwit | We will present results of magnetization measurements and neutron diffraction measurements to investigate a magnetic structure of the frustrated quasi-one-dimensional antiferromagnet SrCuTe 2O 6. | Session 9: Bulk Complex Oxides: Experiments |

134 | Giant and highly anisotropic magnetocaloric effects in single crystals of disordered-perovskite RCr0.5Fe0.5O3 (R= Gd, Er) | Shin, Hyunjun; Kim, Jinseok; Kim, Jonghyuk; Oh, Donggun; Lee, Nara; Choi, Youngjai | We have synthesized disordered-pervoskite RCr 0.5Fe 0.5O 3 (R=Gd, Er) single crystals and investigated the influences of magnetic anisotropy and additional ordering of rare-earth moments on the cryogenic magnetocaloric properties. | Session 9: Bulk Complex Oxides: Experiments |

135 | The Origin of Ising Magnetism in Ca3O2O6 Unveiled by Orbital Imaging | Leedahl, Brett; Sundermann, Martin; Amorese, Andrea; Severing, Andrea; Gretarsson, Hlynur; Zhang, Lunyong; Komarek, Alexander; Maignan, Antoine; Haverkort, Maurits; Tjeng, Liu | To resolve the underlying local electronic configuration of the Co ions in this material we applied s-core-level non-resonant inelastic x-ray scattering ( s-NIXS), a new technique that is capable of imaging the shape of the 3 d orbitals in real space. | Session 9: Bulk Complex Oxides: Experiments |

136 | A novel low temperature dynamic correlated paramagnet on a randomly diluted lattice | Hossain, Akmal; Kundu, S.; Sivakumar, Pranava; Das, Ranjan; Baenitz, M.; Baker, Peter; Orain, Jean-Christophe; Joshi, D. C.; Mathieu, Roland; Mahadevan, Priya; Pujari, Sumiran; Bhattacharjee, Subhro; Mahajan, Avinash; Das Sarma, Dipankar | Combining the two approaches, we explore a frustrated triangular lattice in presence of an extensive disorder such that the possibility of both spin liquid and spin glass states exist. | Session 9: Bulk Complex Oxides: Experiments |

137 | Magnetic Structure Characterization of Spinel Type High Entropy Oxide (MnFeCrCoNi)3O4 | Johnstone, Graham; Hallas, Alannah | Here we presented a detailed structural and magnetic characterization of the spinel (MnFeCrCoNi) 3O 4 with the goal of elucidating the relationship between magnetism and chemical disorder. | Session 9: Bulk Complex Oxides: Experiments |

138 | Phase transition and magnetism in Fe-P-O-H based synthetic mineral | Gutmann, Matthias; Poienar, Maria; Stenning, Gavin; Paulmann, Carsten; Tolkiehn, Martin; Svemir, Rudic; Manuel, Pascal; Orlandi, Fabio; Petricek, Vaclav; Pascut, Gheorghe | Phase transition and magnetism in Fe-P-O-H based synthetic mineral | Session 9: Bulk Complex Oxides: Experiments |

139 | Role of Oxygen Vacancies in transposing the Electronic Properties of a Nonmagnetic Band Insulator KTaO3 | Gogoi, Sanat; Ojha, Shashank; Patidar, Manju; PATEL, RANJAN; Mandal, Prithwijit; Kumar, Siddharth; Venkatesh, Radhakrishnan; Ganesan, Vedachalaiyer; Middey, Srimanta; Jain, Manish | Role of Oxygen Vacancies in transposing the Electronic Properties of a Nonmagnetic Band Insulator KTaO3 | Session 9: Bulk Complex Oxides: Experiments |

140 | Structural and magnetic phases of rare-earth disilicates, R2Si2O7 | Ciomaga Hatnean, Monica; Petrenko, Oleg; Lees, Martin; Balakrishnan, Geetha | Previous studies show that Er 2Si 2O 7 orders antiferromagnetically below T N = 1.9 K, as well as exhibiting a highly anisotropic magnetic behavior, however, the magnetic ground state of this compound is not yet established. | Session 9: Bulk Complex Oxides: Experiments |

141 | magnetic structures and excitations in the series of A2PrO3 (A: alkali metals) | tunggiya, mergen; Plumb, Kemp | We study magnetic structures and excitations in the series of A2PrO3 (A: alkali metals) by performing neutron scattering experiments. | Session 9: Bulk Complex Oxides: Experiments |

142 | Neutron scattering evidence of spin-liquid behavior in spinel compound CuGa2O4 | Xu, Zhijun; Sapkota, Aashish; Xu, Guangyong; Qiu, Yimin; Stone, Matthew; Gu, Genda; Tranquada, John | We report neutron scattering measurements on a single crystal of CuGa2O4 sample. | Session 9: Bulk Complex Oxides: Experiments |

143 | Modification in the local atomic spin configuration drives an insulator to metallic phase transition in disordered double perovskites: the case of Nd2CoFeO6 | Sabino, Fernando; S. de Oliveira, Leonardo; Z. Florio, Daniel; Janotti, Anderson; A. Souza, José; Dalpian, Gustavo | To model the complex structural and magnetic state of this DP, we used a supercell with 80 atoms and the quasi-random structure method to distribute the atoms and the magnetic moment of Co/Fe. | Session 9: Bulk Complex Oxides: Experiments |

144 | Highly nonlinear magnetoelectric effect in antiferromagnetic Co4Ta2O9 single crystals | Lee, Nara; Oh, Donggun; Choi, Sungkyun; Moon, Jae; Kim, Jong Hyuk; Shin, Hyunjun; Son, Kwanghyo; Nuss, Jürgen; Kiryukhin, Valery; Choi, Youngjai | We observe a highly nonlinear magnetoelectric effect on single crystals of Co 4Ta 2O 9 (CTO), distinctive from the linear behavior in the isostructural Co 4Nb 2O 9. | Session 9: Bulk Complex Oxides: Experiments |

145 | Noncollinear antiferromagnetic order in the buckled honeycomb lattice of magnetoelectric Co4Ta2O9 determined by single-crystal neutron diffraction | Choi, Sungkyun; Oh, Donggun; Gutmann, Matthias; Pan, Shangke; Kim, Gideok; Son, Kwanghyo; Kim, Jae Wook; Lee, Nara; Cheong, Sang-Wook; Choi, Youngjai; Kiryukhin, Valery | Within experimental accuracy, we propose the magnetic moments lying in the ab-plane as a minimal model. | Session 9: Bulk Complex Oxides: Experiments |

146 | Ab-initio design of new high-Tc room-pressure conventional superconductors | Boeri, Lilia | In this talk, I will propose several strategies, based on the conventional (electron-phonon) mechanism: doping of complex hydrides, new covalent metallic structures of boron and carbon,[3] optimization of binary hydrides. | Session 10: Challenges in Designing Ambient Condition Superconductors |

147 | Physics of Light Dense Matter: Quantum and Classical Effects | Deemyad, Shanti | In this talk I will review some of the major goals of research in high pressure physics in exploring the quantum effects in ultra-light dense matter and discuss how nuclear quantum effects affect the structural stability and superconductivity of compounds of ultra-light materials including superhydrides. | Session 10: Challenges in Designing Ambient Condition Superconductors |

148 | Towards Room Temperature Superconductivity in Hydride-Based Materials Under Pressure | Zurek, Eva | To facilitate the prediction of the crystal structures of novel materials, without any experimental information, we have developed XtalOpt, an evolutionary algorithm for crystal structure prediction. | Session 10: Challenges in Designing Ambient Condition Superconductors |

149 | Machine learning the functional form of the superconducting critical temperature | Xie, Stephen; Quan, Yundi; Stewart, Gregory; Hamlin, James; Hirschfeld, Peter; Hennig, Richard | Specifically, we use symbolic regression implemented in the Sure Independence and Sparsifying Operator (SISSO) method [3] to identify new, physically interpretable equations for Tc as a function of a small number of physical quantities. | Session 10: Challenges in Designing Ambient Condition Superconductors |

150 | Extreme tensile strain states in magnetic oxide membranes | Hong, Seung Sae | This highly-tunable strained membrane approach provides a broad opportunity to design and manipulate correlated electron states. | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

151 | Voltage Control of Magnetism Enabled by Resistive Switching | Salev, Pavel; Volvach, Iana; Sasaki, Dayne; Fratino, Lorenzo; Berkoun, Rani; Lapa, Pavel; del Valle, Javier; Kalcheim, Yoav; Rozenberg, Marcelo; Takamura, Yayoi; Lomakin, Vitaliy; Schuller, Ivan | Our work shows that employing resistive switching is a viable strategy to achieve voltage-controlled magnetism. | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

152 | Doping- and Strain-Dependent Electrochemical Control of Magnetism in Ion-Gel-Gated Epitaxial La1-xSrxCoO3-δ Films | CHATURVEDI, VIPUL; Postiglione, William; Yu, Biqiong; Tabis, Wojciech; Hameed, Sajna; Biniskos, Nikolaos; Zhou, Hua; Zhang, Zhan; Greven, Martin; Leighton, Chris | In this work, we provide the first complete doping- and strain-dependent study of the ion-gel-gating-induced P to BM transition over the entire La 1-xSr xCoO 3-δ phase diagram, via transport, magnetometry, and operando synchrotron X-ray diffraction. | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

153 | Giant anisotropic magnetoresistance in oxygen-vacancy-ordered epitaxial La0.5Sr0.5CoO3-δ films | Walter, Jeff; Bose, Shameek; Cabero, Mariona; Varela, Maria; Leighton, Chris | Here we show that V O-ordered epitaxial La 0.5Sr 0.5CoO 3-δ films exhibit not only strong magnetic anisotropy, but also a giant form of anisotropic magnetoresistance (AMR) [1]. | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

154 | Defect engineering of EuTiO3 epitaxial thin films | Shin, Dongwon; Kim, Inseo; Song, Sehwan; Seo, Yu-Seong; Hwang, Jungseek; Park, Sungkyun; Choi, Minseok; Choi, Woo Seok | Defect engineering of EuTiO3 epitaxial thin films | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

155 | Ionically-controlled phase separation in cobaltite heterostructures | Rippy, Geoffery; Trinh, Lacey; Kane, Alexander; Ionin, Aleksey; Lee, Michael; Chopdekar, Rajesh; Christiansen-Salameh, Joyce; Gilbert, Dustin; Grutter, Alexander; Murray, Peyton; Holt, Martin; Cai, Zhonghou; Liu, Kai; Takamura, Yayoi; Kukreja, Roopali | In this talk, I will focus on Gd/La 0.67Sr 0.33CoO 3 (LSCO) heterostructures due to the high oxygen ion conductivity, as well as the coupled magnetic and electronic properties of LSCO, which are strongly dependent on the oxygen stoichiometry. | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

156 | Redox-controlled tunneling electroresistance in NdNiO3/MoSi junctions | Humbert, Vincent; El Hage, Ralph; Krieger, Guillaume; Santamaria, Jacobo; Sander, Anke; Preziosi, Daniele; Villegas, Javier | We find that the studied NdNiO 3/MoSi junctions present large tunnel electroresistance (several orders of magnitude), and that, depending on the temperature, the lifetime of the resistance states can be largely tuned. | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

157 | Tunable electronic and magnetic properties in thin film of Eu1-xLaxTiO3 (0< x <1) | Shin, Hyungki; Liu, Chong; Li, Fengmiao; Sutarto, Ronny; Davidson, Bruce; Zou, Ke | We explore the electronic and magnetic transitions of strained thin film Eu 1-xLa xTiO 3 (0< x <1) grown by oxide molecular beam epitaxy (MBE). | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

158 | Thickness-dependent quantum transport of Weyl fermions in ultrahigh-quality SrRuO3 films | Kaneta-Takada, Shingo; Wakabayashi, Yuki; Krockenberger, Yoshiharu; Ohya, Shinobu; Tanaka, Masaaki; taniyasu, yoshitaka; Yamamoto, Hideki | Thickness-dependent quantum transport of Weyl fermions in ultrahigh-quality SrRuO3 films | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

159 | PLD growth of epitaxial SrRu1-xSnxO3 thin films: Electronic and magnetic phase diagram | Huon, Amanda; Fitzsimmons, Michael; Charlton, Timothy; Lee, Ho Nyung | Here, we present a systematic study on the isovalent substitution in the growth of epitaxial SrRu 1-xSn xO 3 (0 < x < 1) thin films by pulsed laser deposition. | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

160 | Quantum transport of spin polarized electrons in EuTiO3 films grown by gas source MBE | Takahashi, Kei; Maruhashi, Kazuki; Murata, Tomoki; Wang, Q. Y.; Ishizuka, Hiroaki; Bahramy, Mohammad; Shimizu, Sunao; Kurihara, Ryosuke; Miyake, Atsushi; Tokunaga, Masashi; Nagaosa, Naoto; Tokura, Yoshinori; Kawasaki, Masashi | Research on quantum transport in high electron mobility oxides started from such conventional semiconductors as ZnO and SrTiO 3 (STO). | Session 11: Complex Oxide Thin Films: Novel Strain, Voltage, and Quantum Transport Phenomena |

161 | Systematic Study of the Hubbard Model in Finite Magnetic Field via Determinant Quantum Monte Carlo | Ding, Jixun; Wang, Wen; Schattner, Yoni; Moritz, Brian; Huang, Edwin; Devereaux, Thomas | We present thermodynamic, magnetic and transport properties of this model, including the local moment, compressibility, density of states, magnetoresistance, and hall conductivity, as a function of doping, temperature and Hubbard interaction strength. | Session 12: Complex Oxides: Theory and Computation |

162 | Spin-orbital entangled states in correlated molybdenum oxides | Jackeli, George | We theoretically explore how the spin-orbit coupling could give rise to unusual states of spin-orbital or spin-lattice degrees of freedom depending on the local d-electron counting and the lattice geometry. | Session 12: Complex Oxides: Theory and Computation |

163 | Ferromagnetic kinetic exchange interaction in magnetic insulators | Iwahara, Naoya; Huang, Zhishuo; Liu, Dan; Mansikkamäki, Akseli; Vieru, Veacheslav; Chibotaru, Liviu | In this work [1], we show that explicit consideration of magnetic and (leading) bridging orbitals, together with the electron transfer between the former, reveals a strong ferromagnetic kinetic exchange contribution. | Session 12: Complex Oxides: Theory and Computation |

164 | Ab initio prediction of quadruple perovskites with half-metallic ferrimagnetism and high Curie temperatures | wang, duo; Shaikh, Monirul; Ghosh, Saurabh; Sanyal, Biplab | Here we investigated a series of QPs using density functional theory and Monte Carlo simulations. | Session 12: Complex Oxides: Theory and Computation |

165 | Ab initio prediction of noncollinear, uniform magnetic structures | Huebsch, Marie-Therese; Nomoto, Takuya; Suzuki, Michi-To; Arita, Ryotaro | We present an efficient scheme [1] to circumvent these issues by a combination of the cluster multipole (CMP) theory to create an appropriate list of candidate magnetic configurations and SDFT. | Session 12: Complex Oxides: Theory and Computation |

166 | Symmetry breaking in density functional theory captures bulk peculiarities that were assumed to exclusively emerge from electron correlation | Wang, Zhi; Malyi, Oleksandr; Zhao, Xingang; Zunger, Alex | We show how the energy-lowering symmetry breaking effects in mean-field DFT capture mass enhancement [1] in a range of perovskites e.g. d-electron SrVO3, SrTiO3, BaTiO3, LaMnO3 as well as p-electron CsPbI3 and SrBiO3, and local distortions and nematicity in iron-based compound FeSe [2]. | Session 12: Complex Oxides: Theory and Computation |

167 | Electronic structure and magnetic properties of hexaferrites: An ab initio study | Bhandari, Churna; Paudyal, Durga | We study the electronic structure, magnetic properties, and magneto-structural transition in Sr/La hexaferrites using advanced density functional methods. | Session 12: Complex Oxides: Theory and Computation |

168 | False metals and real insulators | Malyi, Oleksandr; Zunger, Alex | We show that the intricate coupling of electronic, spin and lattice degrees of freedom afforded by symmetry broken mean-field theories such as DFT (rather than strong or dynamic correlation) correctly predicts the appropriate insulating or metallic state in a range of compounds. | Session 12: Complex Oxides: Theory and Computation |

169 | Phonon-induced antiferromagnetism in two dimensions | Cai, Xun; Li, Zixiang; Yao, Hong | Here, by employing numerically-exact sign-problem-free quantum Monte Carlo (QMC) simulations, we obtain convincing evidences that Su-Schrieffer-Heeger (SSH) phonons can induce Neel AF ordering on the square lattice for a wide range of phonon frequencies. | Session 12: Complex Oxides: Theory and Computation |

170 | Computational design of layered-oxide materials | Acharya, Shree Ram; Ferreira, Timothy; Sefat, Athena; Cooper, Valentino | We present the feasibility of creating layered ABO 2 structures from ABO 3 ( A=Ca, La, Sr, Li, Na, Nd, Pr, Y; B=Fe, Mn, Mo, V, Ni, Ru) perovskites. | Session 12: Complex Oxides: Theory and Computation |

171 | Nonlinear spin and orbital susceptibilities of a Mott insulator | Addison, Zachariah; Roy, Sayantan; Trivedi, Nandini | We investigate the coupling of electromagnetic fields to electrons on a lattice with strong on-site Hubbard interactions and calculate the spin and orbital nonlinear electric field susceptibilities. | Session 12: Complex Oxides: Theory and Computation |

172 | Feature Selection for Hybrid Interfaces: Predicting the Interface Dipole from Molecular Properties | Cartus, Johannes; Jeindl, Andreas; Hörmann, Lukas; Hofmann, Oliver T. | In this contribution we explain how data obtained through high throughput calculations and experiments can be utilized to find an explicit formula for important interface properties such as the interface dipole. | Session 13: Computational Design and Discovery of Novel Materials |

173 | Mesoscopic modeling of disordered morphologies of blends and block-copolymers for light-emitting diodes | Zhang, Jianrui; Kremer, Kurt; Michels, Jasper; Daoulas, Kostas | We choose as model systems blends and BCPs of poly(p-phenylene vinylene) (PPV) and polyacrylates. | Session 13: Computational Design and Discovery of Novel Materials |

174 | New Horizons for Materials Research | Draxl, Claudia; Scheffler, Matthias | I’ll discuss where we are on this road. | Session 13: Computational Design and Discovery of Novel Materials |

175 | Learning the electronic density of states in condensed matter | Ben Mahmoud, Chiheb; Anelli, Andrea; Csanyi, Gabor; Ceriotti, Michele | In this work, we present a machine-learning (ML) model to learn the DOS in different classes of materials, discuss the challenges of predicting it, provide insights on more complex systems and quantify finite-temperature effects. | Session 13: Computational Design and Discovery of Novel Materials |

176 | Computational investigation of new topological candidate showing multiple Dirac crossings near Fermi Energy | Steier, Joshua; Howard, Jack; Jerresand, Cornelia; Hettiarachchilage, Kalani; Haldolaarachchige, Neel | Utilizing first-principles methods, we predict a new topological candidate of structure type in the tetragonal p4/nmm space group (no.129) closely match with the existing ZrSiS ternary compound. | Session 13: Computational Design and Discovery of Novel Materials |

177 | Marshak Lectureship (2021): Tuning the morphology, charge and activity of nanocatalysts by support doping | Narasimhan, Shobhana | Using density functional theory calculations, we have shown that doping with an electron donor can switch the morphology of small deposited gold nanoparticles from upright or clumped-up shapes to wetting geometries, due to a charge transfer from the dopant atoms to the nanocatalyst. | Session 13: Computational Design and Discovery of Novel Materials |

178 | Developing Design Rules for Organic Mixed Ion-Electron Conducting Polymers with Coarse-Grained Molecular Dynamics | Khot, Aditi; Savoie, Brett | In this work, we develop general coarse-grained model which can effectively explore the slow dynamics and nanoscale features of these systems. | Session 13: Computational Design and Discovery of Novel Materials |

179 | Machine learning prediction of defect formation energies | Sharma, Vinit; Kumar, Pankaj; Dev, Pratibha; Pilania, Ghanshyam | Using elemental properties as features and random forest regression, we demonstrate a systematic approach to down select the important features, establishing a framework for accurate predictions of the defect formation energy. | Session 13: Computational Design and Discovery of Novel Materials |

180 | Discovery of Colloidal Assembly Pathways via Manifold Learning of Energy Landscapes | Parvez, Md Nishan; Zanjani, Mehdi | In this study, we establish a Manifold Learning-based approach to investigate the self-assembly process of colloidal building blocks by transforming the high-dimensional energy landscapes of colloidal particles into low-dimensional parameter spaces. | Session 13: Computational Design and Discovery of Novel Materials |

181 | Machine Learning Accelerated Discovery of Mixed Anion Materials | Shen, Jiahong; Park, Cheol; He, Jiangang; Wolverton, Christopher | We utilize a recently proposed improved crystal graph convolutional neural network (iCGCNN) model, and the Voronoi tessellation approach incorporated in the Materials-Agnostic Platform for Informatics and Exploration (MAGPIE). | Session 13: Computational Design and Discovery of Novel Materials |

182 | Simulation of drug-like molecules by computational protein-ligand docking for inhibiting the undesired dimerization of Interferon Regulatory Factor (IRF3) proteins | Ghiasi, Zahra; Sharma, Sumit | This article studies high throughput screening of drug-like molecules capable of binding to Interferon Regulatory Factor (IRF) proteins in order to inhibit dimerization of these proteins. | Session 13: Computational Design and Discovery of Novel Materials |

183 | Predicting Effective Solvents for Graphene Stabilization in Nonaqueous Dispersions | Caffrey, Nuala | We find that distinct solvation layers form around the nanosheet with molecular-level structural and orientational ordering. | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

184 | First-principles study of doped graphene with single and double vacancies | Liu, Xiangyue; Wang, Weiqi; Pérez-Ríos, Jesús | In this work, we study single-atom doped graphene in single and double vacancies from a density functional theory approach. | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

185 | Two-dimensional magnetic order in Cr-based transition metal chalcogenides | Phillips, Jan; Pardo, Victor | Two-dimensional magnetic order in Cr-based transition metal chalcogenides | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

186 | Machine Learning-Enabled Design of Point Defects in 2D Materials | Frey, Nathan; Akinwande, Deji; Jariwala, Deep; Shenoy, Vivek | Here, we develop an approach based on deep transfer learning, machine learning, and first-principles calculations to rapidly predict key properties of point defects. | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

187 | Stability, Electronic, Magnetic and Piezoelectric Properties of Two Dimensional Transition Metal Silicates | Saritas, Kayahan; Doudin, Nassar; Altman, Eric I.; Ismail-Beigi, Sohrab | Using Density Functional Theory (DFT), we show that these compounds are stable under varying O$_2$ partial pressure and can be synthesized using a surface assisted method [1]. | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

188 | Piecewise Hamiltonian construction of a metal (NbS2)/semiconductor(WSe2) two-dimensional (2D) hybrid heterojunction. | Kumari, Poonam; Sementa, Luca; Fortunelli, Alessandro | Here we propose a simple protocol to decompose a system into fragments and re-build the Hamiltonian of the complete system in a piece-wise manner in terms of Hamiltonians of the separate fragments. | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

189 | Resonant tunneling and the transmission over a non-square barrier in α-T3 lattice | Weekes, Nicholas; Iurov, Andrii; Zhemchuzhna, Liubov; Gumbs, Godfrey; Huang, Danhong | We have derived the semiclassical WKB (Wentzel-Kramers-Brillouin) electronic states, and the corresponding wavefunction, for an arbitrary α-T 3 model based of a series expansion over the powers of the Planck constant of the sought wave function. | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

190 | Designing a unique 2D/1D assembly for an efficient detection of the full IR spectrum | Maji, Tuhin; Karmakar, Debjani | We have investigated the optical performance of a series of 2D/1D lateral and vertical hetero-structures, consisting of the monolayers of Graphene or MoS 2 and nanowires of Te (TeNW). | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

191 | Air-Stable Monolayer Cu2Se Exhibits a Purely Thermal Structural Phase Transition | Song, Yang; Qian, Kai; Gao, Lei; Chen, Xiya; Zhang, Yu-Yang; Lin, Xiao; Du, Shixuan; Ouyang, Min; Pantelides, Sokrates; Gao, Hongjun | Here, we report a purely thermal structural phase transition in a new 2D material, monolayer Cu 2Se by using scanning tunneling microscopy, scanning transmission electron microscopy, and density functional theory (DFT) calculations. | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

192 | A machine learning approach to predict the magnetic property of metal-doped graphene | Inclan, Eric; Lasseter, Jack; Zhang, Lizhi; Yoon, Mina | To aid the search for such predictive models, this research implements a machine-learning approach that couples a multi-objective genetic algorithm (MOGA) to the sure independence screening and sparsifying operator (SISSO). | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

193 | Computational design and phase prediction of transition metal dichalcogenides using machine learning techniques | Kumar, Pankaj; Sharma, Vinit; Dev, Pratibha | In this work, we used high throughput calculations in combination with machine learning methods to accelerate the hunt for newer TMDs for various applications. | Session 14: Computational Design and Discovery of Novel Materials: Graphene and 2D Materials |

194 | Toward Rational Discovery and Design of Metastable Materials | Stevanovic, Vladan | In this talk I will present our recent attempts to resolving some of the issues hindering rational discovery and design of functional metastable phases. | Session 15: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |

195 | Predicting the phase stability of high entropy oxides | Pitike, Krishna; Eisenbach, Markus; Bridges, Craig; Cooper, Valentino | We construct a nearest neighbor model (NNM) from enthalpies of end member and binary oxides – estimated through DFT calculations. | Session 15: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |

196 | Novel high-pressure phases in the Nb-S system | Lucrezi, Roman; Heil, Christoph | We explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using ab initio evolutionary crystal structure prediction. | Session 15: Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes |

197 | Effect of alloying and pressure in the structural transition of AsxP1-x system: A first principle study | Musa, Md Rajib khan; Tasnim, Kazi Jannatul; Rajapakse, Manthila; Jasinski, Jacek Bogdan; Sumanasekera, Gamini Udaya; Yu, Ming | To accomplish our goal, we thoroughly searched the large compositional space of AsxP1-x alloy to find the critical composition for such phase transition. | |

198 | High Throughput Discovery of Inorganic Compounds | Griesemer, Sean; Park, Cheol; Wolverton, Christopher | We discuss each ML model and describe the new compounds. | |

199 | Predicting the Synthesis and Synthesizability of Novel Computationally-Designed Materials | Sun, Wenhao | Predicting the Synthesis and Synthesizability of Novel Computationally-Designed Materials | |

200 | Modeling Atomic Layer Deposition of Alumina as an Ultra-thin Tunnel Barrier using Reactive Molecular Dynamics | Romine, Devon; Sakidja, Ridwan; Wu, Judy; Lu, Yuxuan | In this study, we utilized the reactive molecular dynamics (MD) to simulate the Atomic Layer Deposition (ALD) process to form an ultra-thin tunnel barrier made of alumina. | |

201 | Stability of atomic structures in the Al-Co-Cu quasicrystal phase | Huang, Yang; Widom, Michael; Mihalkovic, Marek | We perform replica-exchange Monte Carlo/molecular dynamics simulations that allow swapping between different chemical species in large crystalline approximants in order to discover optimal atomic configurations. | |

202 | Natural harmony by an irrational metric in hierarchic icosahedra | Bourdillon, Antony | Natural harmony by an irrational metric in hierarchic icosahedra | |

203 | Anisotropic dielectric function response of Ag-Au alloys evaluated via DFT | Carvalho, Hiago; Rebello, Mariama; Bezerra, Anibal | In this work, we calculate the band structure, the density of states, and the dielectric function (DF) of three Ag-Au alloys and their pure counterparts through the Density Functional Theory (DFT). | |

204 | Computational discovery of ultra-wide-band-gap semiconductors | Kioupakis, Emmanouil; Chae, Sieun; Mengle, Kelsey; Bushick, Kyle; Sanders, Nocona; Pant, Nick; Dagli, Sahil; Lee, Jihang; Heron, John | Our aim is to understand the factors that distinguish ultra-wide-band-gap (UWBG) semiconductors from insulators, and to discover new UWBG semiconducting materials that surpass the current state of the art. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

205 | Ab initio thermodynamics of transition metal oxides for thermochemical energy storage. | Wallace, Suzanne; van Roekeghem, Ambroise; Bochkarev, Anton; Carrasco, Javier; Shapeev, Alexander; Mingo, Natalio | We present an accurate prediction of the experimental hausmannite-spinel SG in the case of (Co xMn 1−x) 3O 4, using machine learning to extend an ab initio dataset of hundreds of structures, and including many different entropic contributions to the free energy. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

206 | Rational design of bismuth-based oxide double-perovskite semiconductors with large band-gap tunability | Thind, Arashdeep; Loitman, Charlie; ZHANG, ZHAOHAN; Hartman, Steven; Pilania, Ghanshyam; Mishra, Rohan | We have explored Bi-based oxide double perovskites as an alternative class of semiconducting materials. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

207 | Prospects for High Carrier Mobility in the Cubic Germanates | Rowberg, Andrew; Krishnaswamy, Karthik; Van de Walle, Chris | Here, we comprehensively examine the electronic structure properties of both materials using density functional theory calculations with an accurate hybrid functional. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

208 | Prediction of New Ferroelectric Clathrate and Polar Oxynitrides | Cohen, Ronald; Zhu, Li; Takenaka, Hiroyuki; Strobel, Timothy | We predict using DFT a new ferroelectric clathrate with composition ScB3C3, which exhibits high polarization density and low mass density (PRL 125, 127601, 2020). | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

209 | Accelerated search for novel ferroelectric materials | Frey, Ramon; Mansouri, Aria; Grosso, Bastien; Spaldin, Nicola | We report the development of a combined machine learning and high-throughput DFT framework to accelerate the search for novel ferroelectrics. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

210 | A MoON Race: Computational Design of a Heteroanionic Metal-Insulator Transition Compound Molybdenum Oxynitride | Walters, Lauren; Szymanski, Nathan; Puggioni, Danilo; Rondinelli, James | Using symmetry principles and electronic structure calculations we designed a novel metal-insulator transition (MIT) compound MoON [1]. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

211 | Quantifying the stability of the anion ordering in SrVO2H | Ochi, Masayuki; Kuroki, Kazuhiko | Our study gives an important clue for controlling the anion ordering in transition metal oxyhydrides. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

212 | Conductivity, elastic moduli and phase transitions in the Li10GeP2O12 solid-state electrolyte from first-principles molecular dynamics | Materzanini, Giuliana; Kahle, Leonid; Marcolongo, Aris; Marzari, Nicola | Aiming to find highly conductive candidates that have the appealing electrochemical properties of an oxide, we study here extensively LGPO, the oxide analogue of LGPS, one of the best conducting solid-state electrolytes. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

213 | Insight into the energetics and properties of oxyfluorides through anion ordering | Saballos, Richard; Rondinelli, James | We found 94% of the structures are non-centrosymmetric, which could possibly support interesting electronic phenomena. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

214 | The linear electro-optical effect in thin oxide films | Demkov, Alexander; Hamze, Ali; Li, Wente; Paoletta, Therese; Fredrickson, Kurt | In this talk we will discuss general design rules for developing strong Pockels materials inferred from first principles theory. | Session 16: Computational Design and Discovery of Novel Materials: Oxides and Related Semiconductors |

215 | Doing “Statistical Mechanics” with Big Data: Understanding Protein Allostery | Liu, Andrea | Data science methods are designed for dimensional reduction, so they are a natural tool to turn to when statistical mechanics fails. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

216 | Simulated annealing with adaptive cooling rates | Karabin, Mariia; Stuart, Steven | Here we present the molecular dynamics-based adaptive-cooling simulated annealing (ACSA) method, where the cooling rates are adaptively adjusted during the optimization based on the instantaneous values of the heat capacity. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

217 | Machine Learning Regression of Quantum Many-Body Operator Dynamics | Reyes, Justin; Dhara, Sayandip; Mucciolo, Eduardo | We develop a machine learning method which determines the long time dynamics by performing a regression over expectation values calculated exactly over short time intervals. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

218 | Why is uncertainty quantification of sloppy models challenging? | Kurniawan, Yonatan; Transtrum, Mark; Petrie, Cody; Williams, Kinamo | I demonstrate that these models have infinite uncertainty in some of their parameters and discuss challenges this poses for uncertainty quantification in sloppy models. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

219 | Confinement Potential Inside Rare Gas Plated MCM-41 Nanopores | Nichols, Nathan; Prisk, Timothy; Warren, Garfield; Sokol, Paul; Vanegas, Juan; Del Maestro, Adrian | Motivated by recent experimental and simulation results reporting on the use of rare gas pre-plated nanoporous materials to explore one dimensional superfluidity, we describe an approach towards constructing a microscopically accurate description of the confinement potential in these systems. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

220 | Method of the matrix permanent in the theory of critical phenomena: Asymptotics for the large-size power-law circulant matrices | Shannon, William; Kocharovsky, Vladimir; Tarasov, Sergey; Kocharovsky, Vitaly | In this talk, we present our recent results in this direction for the case of power-law circulant matrices, including comparison with the known results on a random-phase approximation, exponential-law circulant matrices, and McCullagh asymptotics for doubly-stochastic matrices with a moderate variation of entries. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

221 | Real-space renormalization group transformation from CNN and maximum likelihood estimation | Chan, Chak Ming; DING, WANG; Tian, Liang; Tang, Lei-Han | We report a novel scheme to perform real-space renormalization group (RG) transformation based on supervised machine learning. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

222 | 2D vortex fluctuations above the critical Kosterlitz-Thouless transition temperature | Fan, Mingyu; Galdamez, Karla; McDowell, Charlie; Williams, Gary | 2D vortex fluctuations above the critical Kosterlitz-Thouless transition temperature | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

223 | New Developments of Variationally Enhanced Sampling | Valsson, Omar | In this talk, I will present two new developments of VES. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

224 | Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials | Shahidi, Nobahar; Chazirakis, Antonis; Harmandaris, Vagelis; Doxastakis, Manolis | We introduce the distribution of nearest-neighbors as an additional multi-body order parameter to improve the representability of the coarse-grain model. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

225 | Effects of Lattice Constraints in Coarse-Grained Protein Models: A Wang-Landau Study | Farris, Alfred; Seaton, Daniel; Landau, David | We investigate Crambin in the context of the hydrophobic polar (HP) lattice model [2] and the semi-flexible H0P lattice model [3] — an extension to the HP model in which an additional monomer type and an interaction accounting for chain-stiffness are included. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

226 | Spin dynamics simulations on the Surface of a nanoscale Heisenberg antiferromagnet | Hou, Zhuofei; Landau, David | In this study, we applied the same simulation techniques to the nanoscale classical Heisenberg antiferromagnet we studied before for studying spin dynamic behavior on the surfaces of a nanoscale antiferromagnet. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

227 | Finding free energy barriers for complex mesophases | Mukhtyar, Ankita; Escobedo, Fernando | In this paper we attempt to evaluate the nucleation pathway for the disorder to gyroid phase transition, simulated using molecular / dissipative particle dynamics, that to the best of our knowledge still remains largely unknown. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

228 | Efficient Simulation of Self-Avoiding Walks | Clisby, Nathan | I will describe the key geometric intuition behind this implementation, and outline its application to the calculation of various quantities for self-avoiding walks, such as the critical exponents ν = 0.587 597 00(40) [1] and γ = 1.156 953 00(95) [2] for three-dimensional walks, and the study of logarithmic corrections for four-dimensional walks [3]. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

229 | Deriving LBM Collision Operator using the Coarse-Graining MDLG Approach | Pachalieva, Aleksandra; Wagner, Alexander | In this talk, we present the MDLG analysis to derive the LBM collision operator from an underlying MD simulation of a system undergoing a simple shear flow. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

230 | Multithermal-multibaric ensembles from collective-variables-based enhanced sampling methods | Piaggi, Pablo; Invernizzi, Michele; Gartner, Thomas; Niu, Haiyang; Parrinello, Michele | We will discuss two methods to generate multithermal-multibaric ensembles using the potential energy and the volume as collective variables to construct a bias potential. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

231 | Non-Reversible Monte Carlo Simulations of Long-Range Interacting Molecular Systems | Hoellmer, Philipp; Qin, Liang; Faulkner, Michael; Maggs, A. C.; Krauth, Werner | We present current progress of developing non-reversible Markov-chain Monte Carlo (MCMC) algorithms for efficient simulations of atom-based models of molecules that include long-ranged interactions. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

232 | Measuring configurational entropy of glasses using population annealing | Amey, Chris; Machta, Jonathan | In this talk we present two methods to calculate the vibrational (S vib) and configurational (S c) entropies of glassy fluids in the context of population annealing Monte Carlo. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

233 | Parallel multicanonical simulations applied to equilibrium cluster formation | Zierenberg, Johannes | We will present in detail this parallel scheme for CPU and GPU architectures and show its close-to-perfect scaling up to 10k threads. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

234 | Error bars for Markov chain Monte Carlo data streams | Moussa, Jonathan | In this talk, we present a hierarchical analysis method combining block averaging and autocorrelation summation that efficiently determines the equilibration and truncation points to a predetermined relative precision. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

235 | Algorithm for the replica redistribution for population annealing method | Russkov, Alexander; Chulkevich, Roman; Shchur, Lev | We present an implementation of the algorithm on the hybrid program architecture combining CUDA and MPI. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

236 | Simulating Frustrated Spin Systems with Memory Dynamics | Pei, Yan Ru; Di Ventra, Massimiliano | We propose a theoretical model for studying the long-range memory, and a numerical method for its simulation. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

237 | A coarse-grained approach to modeling Brownian motion in multi-dimensional rough potentials | Gray, Thomas; Yong, Ee Hou | Extending Zwanzig’s formalism to higher dimensions, we derive an expression for the effective diffusion coefficient. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

238 | Probing predictions due to the nonlocal interface Hamiltonian: Monte Carlo simulations of interfacial fluctuations in Ising films | Pang, Lijun; Landau, David; Binder, Kurt | We studied an L × L × D slab geometry with oppositely directed surface fields so that a single interface is formed and can undergo a localization-delocalization transition. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

239 | Calculating Transport Coefficients from Biased Molecular Dynamics | Cortes Morales, Ernesto Carlos; Whitmer, Jonathan | We explore useful parameters for determining the cutoff time for the short simulations, and methods by which the weight can be efficiently computed. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

240 | Smart random walks for accelerated Monte Carlo simulations | Li, Ying Wai; Farris, Alfred; Eisenbach, Markus | Combining these two methods, we have observed speedups ranging from 1-3 orders of magnitude compared to existing flat-histogram methods such as Wang-Landau sampling and multicanonical sampling, depending on the problem of interest. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

241 | Clusters and Surfaces in Reactive Atmospheres at Realistic Conditions: Beyond the Static, Monostructure Description | Ghiringhelli, Luca | Here, I present a set of methods for the sampling of the configurational space of (nano)clusters and surfaces in reactive (e.g., O2, H2) atmosphere, in the canonical and grand-canonical ensembles, aiming at the unbiased determination of the phase diagrams as function of temperature and partial pressure of the reactive gas. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

242 | Dissipative dynamics in isolated quantum spin chains after a local quench | Wu, Yantao | We provide numerical evidence that after a local quench in an isolated infinite quantum spin chain, the quantum state locally relaxes to the ground state of the post-quenched Hamiltonian, i.e. dissipates. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

243 | Loop-Cluster Coupling and Algorithm for Classical Statistical Models | Zhang, Lei; Michel, Manon; Elci, Eren; Deng, Youjin | We introduce a Loop-Cluster (LC) joint model of bond-occupation variables interacting with q-flow variables, and formulate a LC algorithm that is found to be in the same dynamical universality as the celebrated Swendsen-Wang algorithm. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

244 | Relevance in the Renormalization Group and in Information Theory | Gordon, Amit; Banerjee, Aditya; Koch-Janusz, Maciej; Ringel, Zohar | We show analytically that for statistical physical systems described by a field theory the "relevant" degrees of freedom found using IB compression indeed correspond to primary operators with the lowest scaling dimensions. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

245 | Local Pressure for Strongly Inhomogeneous states | Dufty, James; Wrighton, Jeffrey; Luo, Kai | Local Pressure for Strongly Inhomogeneous states | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

246 | Scaling of the Random–Field Ising Model in Two Dimensions | Fytas, Nikolaos; Mainou, Argyro; Weigel, Martin | Being one of the simplest models of magnetic systems with quenched disorder, the random-field Ising model shows surprisingly rich critical behavior. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

247 | Time-Splitting Numerical Simulator of Nonstandard GPEs and Applications | Truong, Syrian | We aim to develop and release a time-splitting numerical simulator of noisy driven-dissipative Gross-Pitaevskii equations (GPE), for use in general non-Hermitian problems. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

248 | Theory of Non-Interacting Fermions and Bosons in the Canonical Ensemble | Barghathi, Hatem; Yu, Jiangyong; Del Maestro, Adrian | We present a self-contained theory for the exact calculation of particle number counting statistics of non-interacting indistinguishable particles in the canonical ensemble. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

249 | RMT Spectral Distribution Crossovers in Random Spin Chains | KUNDU, DEBOJYOTI; Kumar, Santosh; Gupta, Subhra | We study spectral properties and spectral-crossovers between different random matrix ensembles (Poissonian, GOE, GUE) in correlated spin chain systems, in the presence of random magnetic fields, and scalar spin-chirality term, as a function of competing Hamiltonian parameters. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

250 | Trapping in Growing Self-Avoiding Walks: Numerical and Exact Results | Klotz, Alexander; Hooper, Wyatt; Sullivan, Everett | Here we consider growing self-avoiding walks (GSAWs) on a lattice, which grow by taking their Nth step into a randomly chosen unoccupied site adjacent to the N-1th step. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

251 | "Temperature scaling" in quantum phase transitions with cluster-update quantum Monte Carlo | Nonomura, Yoshihiko; Tomita, Yusuke | In the present talk, we generalize this scheme to quantum phase transitions. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

252 | Density and other spectral properties of Muttalib-Borodin ensembles and gamma-ensembles in Random Matrix Theory | Alam, Kazi; Yadav, Swapnil; Muttalib, Khandker | A simple method to calculate density, two-point correlation function, and other statistical quantities of interest for a class of random matrix ensembles is presented. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

253 | Generalized Muttalib-Borodin ensembles, Laguerre β-ensembles and effective potentials | Yadav, Swapnil; Alam, Kazi; Muttalib, Khandker; Wang, Dong | We find that the effective potentials computed for a range of parameter of hard-edge γ–ensembles with standard monotonic potentials show increasing non-monotonic behavior near the origin as γ is decreased (or disorder is increased) systematically. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications – |

254 | Phonon Hall Viscosity and Berry Phase in Magnetic Insulators | Ye, Mengxing; Balents, Leon | We present a systematic procedure to obtain the phonon Hall viscosity induced by phonon-magnon interaction in magnetic insulators under an external magnetic field. | Session 18: Correlated Electrons in Cuprates and Titanates |

255 | Cavity Probes and Control of Antiferromagnetic Fluctuations in a Mott Insulator | Curtis, Jonathan; Grankin, Andrey; Poniatowski, Nicholas; Narang, Prineha; Galitski, Victor; Demler, Eugene | We present a mechanism for coupling the electromagnetic field of a THz cavity to the antiferromagnetic order in a simplified model of an undoped cuprate Mott insulator. | Session 18: Correlated Electrons in Cuprates and Titanates |

256 | Ultrafast magnetic dynamics in insulating YBa2Cu3O6.1 revealed by time resolved two-magnon Raman scattering | Reznik, Dmitry; Yang, Jhih-An; Pellatz, Nick; Wang, Thomas; Nandkishore, Rahul | Here, we introduce time-resolved two-magnon Raman scattering as a real time probe of magnetic correlations especially well-suited for antiferromagnets. | Session 18: Correlated Electrons in Cuprates and Titanates |

257 | Unveiling the Normal State of Cuprates with Charge and Spin Orders | Popovic, Dragana | Time permitting, this talk will describe the main results of the comprehensive series of experiments [1-4] performed using several complementary electrical transport techniques on underdoped La-214 cuprates in which charge and spin orders appear in the form of stripes near x~1/8 doping. | Session 18: Correlated Electrons in Cuprates and Titanates |

258 | Super Van Hove singularities in cuprate high-Tc superconductors | Markiewicz, Robert; Singh, Bahadur; Lane, Christopher; Bansil, Arun | [1] Here we discuss the existence of high-order VHSs in the cuprate high- Tc superconductors and show how these VHSs are the result of the effective electronic dimensionality of the material being smaller than the dimensionality of the crystal lattice. | Session 18: Correlated Electrons in Cuprates and Titanates |

259 | An ab initio Study of Oxygen Vacancies in Ba2CuO4-δ | Matzelle, Matthew; Lane, Christopher; He, Ruihua; Markiewicz, Robert; Bansil, Arun | Using state-of-the-art ab initio techniques, we systematically examine the energy landscape and electronic structure of oxygen vacancies in Ba 2CuO 4-δ. | Session 18: Correlated Electrons in Cuprates and Titanates |

260 | A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics | Ma, Jiaji; Yang, Ruihan; Chen, Hanghui | We use first-principles methods to study doped strong ferroelectrics (taking BaTiO 3 as a prototype). | Session 18: Correlated Electrons in Cuprates and Titanates |

261 | The Pockels Response in Low-Temperature Rhombohedral BaTiO3 | Paoletta, Therese; Demkov, Alexander | In this talk, we report a first principles analysis built on density functional perturbation theory, exploring the origins of a strong Pockels response by examining the components that make up the ionic contribution to the electro-optic tensor. | Session 18: Correlated Electrons in Cuprates and Titanates |

262 | First-principles and Group-theoretical Analysis of the Magnetic Order in the Rare Earth Titanates | Gautreau, Dominique; Wang, Zhentao; Fernandes, Rafael; Birol, Turan | We present a combined first-principles, group theoretical, and phenomenological analysis to elucidate the nature of the magnetic phases in strained (biaxial and uniaxial) and doped compounds. | Session 18: Correlated Electrons in Cuprates and Titanates |

263 | Influence of structural distortions on the magnetic order of rare-earth titanates | Najev, Ana; Pelc, Damjan; Hameed, Sajna; Gautreau, Dominique; Joe, Joseph; Wang, Zhentao; Pozek, Miroslav; Birol, Turan; Fernandes, Rafael; Greven, Martin | We compare the results to ab initio calculations and discuss implications for the nature of the ground state and magnetic transitions in these systems. | Session 18: Correlated Electrons in Cuprates and Titanates |

264 | The effect of electronically-induced lattice distortions on the structural distortions in layered lanthanum cuprates. | Keegan, Christopher; Senn, Mark; Bristowe, Nicholas; Mostofi, Arash | In this work we use density-functional theory calculations to understand the extent to which structural distortions arising from the Jahn-Teller effect induce a symmetry-breaking distortion in the Ba-doped system but not in the Sr-doped system. | Session 18: Correlated Electrons in Cuprates and Titanates |

265 | Emergent Behavior in Ni1+-Rich Layered Nickelates | Mitchell, John | We present an expanded phase diagram of the reduced, layered nickelates and suggest ways in which these materials might be made superconductors. | Session 19: Correlated Electrons in Nickelates and Manganites |

266 | Intertwined Density Waves in a Metallic Nickelate | Zhang, Junjie; Phelan, Daniel; Zheng, Hong; Rosenkranz, Stephan; Osborn, Raymond; Botana, Antia; Qiu, Yiming; Krogstad, Matthew; Chen, Yu-sheng; Rodriguez-Rivera, Jose; Wang, Suyin; Norman, Michael; Mitchell, John | Here, we demonstrate that this transition results from an incommensurate density wave with both charge and magnetic character that lies closer in its behavior to the metallic density wave seen in chromium metal than the insulating stripes typically found in single-layer nickelates like La 2-xSr xNiO 4. | Session 19: Correlated Electrons in Nickelates and Manganites |

267 | Low spin configuration and giant orbital polarization of Ni2+ in square planar environment | Mandal, Prithwijit; PATEL, RANJAN; Rout, Dibyata; Banerjee, Rajdeep; Bag, Rabindranath; karmakar, koushik; Narayan, Awadhesh; Freeland, John; Singh, Surjeet; Middey, Srimanta | To understand this, we have investigated the electronic and magnetic structure of Sr 2CuO 3 and Sr 2Cu 0.9Ni 0.1O 3. | Session 19: Correlated Electrons in Nickelates and Manganites |

268 | Epitaxial strain on nickelate RNiO3 thin films (R = Nd1-xSrx, La1-xNdx) | Ponti, Gregorio; Tebo, Jonathan D.; Barajas, Alexander; Markert, John | We report x-ray diffraction and resistivity measurements on strained nickelate thin films. | Session 19: Correlated Electrons in Nickelates and Manganites |

269 | Electronic-structural interplay in correlated materials with site- and orbital- selective Mott states: an embedded dynamical mean field theory perspective | Pascut, Gheorghe; Coulter, Jennifer; Chandra, Premala; Rabe, Karin; Haule, Kristjan | In this talk we will discuss about the predictive powers of the DFT+eDMFT for the electronic-structural interplay for novel electronic states of matter in the materials mentioned above, where (I) Mott and metallic orbitals coexist (orbital-selective Mott state), (II) Mott, metallic and semi-metallic orbitals coexist (site-orbital-selective Mott state) and (III) Mott and band orbitals coexist (site-orbital-selective Mott state). | Session 19: Correlated Electrons in Nickelates and Manganites |

270 | Unusual effects of magnetic dilution in the ferrimagnetic columnar ordered Sm2MnMnMn4–xTixO12 perovskites | Vibhakar, Anuradha; Khalyavin, Dmitry; Manuel, Pascal; Liu, Ran; Yamaura, Kazunari; Belik, Alexei; Johnson, Roger | We show that in all three compositions the Mn ions adopt a collinear ferrimagnetic structure below 27 K, 62 K and 34 K, respectively. | Session 19: Correlated Electrons in Nickelates and Manganites |

271 | Understanding the metal-to-insulator transition in La1-xSrxCoO3−δ and its applications for neuromorphic computing | Zhang, Shenli; Galli, Giulia | We show that, contrary to accepted views, cooperative structural distortions instead of local bonding changes are responsible for the MIT, and we describe the subtle interdependence of structural and magnetic transitions. | Session 19: Correlated Electrons in Nickelates and Manganites |

272 | Magnetism and Transport in Novel High-Pressure Phases of Iron-Oxides | Khanal, Ghanashyam; Vasiukov, Denis; Haule, Kristjan | We study a number of compounds from the homologous series (nFeO mFe$_2$O$_3$) using Density Functional Theory (DFT) + embedded Dynamical Mean-Field Theory (eDMFT) functional method to understand the electronic structure, magnetic and transport properties. | Session 19: Correlated Electrons in Nickelates and Manganites |

273 | Properties of La0.7Ca0.3MnO3 under extreme tensile strength studied using Monte Carlo simulations | Sen, Cengiz; Dagotto, Elbio | Here we reproduce the results of the experiments using Monte Carlo simulations of the two-orbital double-exchange model including Jahn-Teller distortions, at hole density x=1/3. | Session 19: Correlated Electrons in Nickelates and Manganites |

274 | CaMn2O4-d a possible multiferroic candidate, an annealing study | Gooch, Melissa; Wu, Hung-Cheng; Deng, Liangzi; Yang, Hung-Duen; Chu, Ching | CaMn2O4-d a possible multiferroic candidate, an annealing study | Session 19: Correlated Electrons in Nickelates and Manganites |

275 | Magnetic structure of perovskite-derived LaNiO3-δ nickelate with ordered oxygen vacancies | Shin, Yongjin; Rondinelli, James | We find square planar NiO 4 units formed by ordered oxygen vacancies are electronically and magnetically inactive, which along with changes in the NiO 6 connectivity, govern the phase transitions. | Session 19: Correlated Electrons in Nickelates and Manganites |

276 | Ultrafast spin-nematic and ferroelectric phase transitions in a photo-induced charge and orbital ordered manganite | Rajpurohit, Sangeeta; Tan, Liang; Blöechl, P. E. | We propose a mechanism for the optical excitation of a non-collinear antiferromagnet leading selectively to new spin orders beyond a critical light-intensity. | Session 19: Correlated Electrons in Nickelates and Manganites |

277 | The Role of Phonons and Defects in the Recently Discovered Non-Cubicity of SrVO3 | Berry, Tanya; Fry-Petit, Allyson; Sinha, Mekhola; Zhang, Qiang; Auffermann, Gudrun; McQueen, Tyrel; Rudin, Sven; Phelan, William | Motivated by reports of imaginary phonon modes in DFT calculations of cubic SrVO 3 and employing high quality neutron scattering data, we indeed find that the neutron diffraction and corresponding pair distribution function of SrVO 3 over a range of temperatures are better modeled to lower symmetry structures. | Session 19: Correlated Electrons in Nickelates and Manganites |

278 | Aneesur Rahman Prize for Computational Physics (2020): What have we learned from Dynamical Mean Field Theory and what lies ahead? | Georges, Antoine | In this talk, I will review the main ideas at the heart of the DMFT construction and physical perspective. | Session 20: DCOMP Prize Session: Rahman and Metropolis |

279 | Aneesur Rahman Prize for Computational Physics (2020): Towards a Theory of Strongly Correlated Materials | Kotliar, Gabriel | We will review some basic ideas underlying this approach, such as the reduction of the full many body problem into the problem of an atom in embedded in a self consistent quantum mechanical medium. | Session 20: DCOMP Prize Session: Rahman and Metropolis |

280 | Aneesur Rahman Prize for Computational Physics (2021): Lattice models of deconfined quantum criticality and related phenomena | Sandvik, Anders | I will here discuss a number of extensions of the original J-Q model which allow access to phenomena related to deconfined criticality but that were not part of the original scenario. | Session 20: DCOMP Prize Session: Rahman and Metropolis |

281 | Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics (2020) | Torlai, Giacomo | I will present results for a cold Rydberg-atom quantum simulator and quantum chemistry calculations on a superconducting quantum hardware. | Session 20: DCOMP Prize Session: Rahman and Metropolis |

282 | Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics (2021): Correlation-enhanced electron-phonon interactions in oxide superconductors from linear-response GW perturbation theory | Li, Zhenglu | In this talk, I will present a new ab initio linear-response method named GW perturbation theory (GWPT) [1] that computes the e-ph interaction with the inclusion of the GW nonlocal, energy-dependent self-energy effects, going beyond the commonly used density-functional perturbation theory, which is inadequate in some materials. | Session 20: DCOMP Prize Session: Rahman and Metropolis |

283 | Towards Secure and Interpretable AI: Scalable Methods, Interactive Visualizations, and Practical Tools | Chau, Polo | We present our joint works with Intel which include the first targeted physical adversarial attack (ShapeShifter) that fools state-of-the-art object detectors; a fast defense (SHIELD) that removes digital adversarial noise by stochastic data compression; and interactive systems (ADAGIO and MLsploit) that further democratize the study of adversarial machine learning and facilitate real-time experimentation for deep learning practitioners. | Session 21: Data Science Platforms: Algorithms and Visualization |

284 | Visualizing multiparameter probabilistic models in Minkowski space | Kheng, Han; Griniasty, Itay; Quinn, Katherine; Kent-Dobias, Jaron; Clement, Colin; Xu, Qingyang; Zheng, Jingyang; Roeser, Andrea; Sethna, James; Cohen, Itai; Goldberg, Jesse H. | In this talk, we will showcase how this technique can be combined with a probabilistic neural network to study cartilage tissue and bird song data. | Session 21: Data Science Platforms: Algorithms and Visualization |

285 | High dimensional model representation with machine-learned component functions: a powerful tool to learn multivariate functions from sparse data | Boussaidi, Mohamed Ali; Ren, Owen; Voytsekhovsky, Dmitry; Manzhos, Sergei | Specifically here we present a HDMR-GPR combination where the use of GPR to represent component functions allows nonparametric (unbiased) representation and the possibility to work only with functions of desired dimensionality, obviating the need to build an expansion over orders of coupling. | Session 21: Data Science Platforms: Algorithms and Visualization |

286 | Enhancing searches for resonances with robust classifiers using moment decomposition | Kitouni, Ouail; Nachman, Benjamin; Weisser, Constantin; Williams, Mike | We develop a new set of tools using a novel moment loss function (Moment Decomposition or MoDe) which relax the assumption of independence without creating structures in the background. | Session 21: Data Science Platforms: Algorithms and Visualization |

287 | Matplotlib and Scientific Visualization | Caswell, Thomas | This talk will highlight some of the key features of the library, focusing on examples of interactive multi-scale visualizations and tuning figures in preparation for publication. | Session 21: Data Science Platforms: Algorithms and Visualization |

288 | Mode-Assisted Joint Training of Deep Boltzmann Machines | Manukian, Haik; Di Ventra, Massimiliano | A recent technique we have proposed [1], called mode-assisted training, has shown success in improving the unsupervised training of RBMs. | Session 21: Data Science Platforms: Algorithms and Visualization |

289 | The Fully-Automated Nanoscale To Atomistic Structures from Theory and eXperiment (FANTASTX) code | Kolluru, Venkata Surya Chaitanya; Schwenker, Eric; Chan, Maria | In this talk, we will discuss the modular FANTASTX (Fully Automated Nanoscale To Atomistic Structures from Theory and eXperiments) toolkit which explores the potential energy landscape for low energy structures that also match with experimental data. | Session 21: Data Science Platforms: Algorithms and Visualization |

290 | Python Software for Multimodal Optimization of X-ray Reflectivity Data using First Principles Theory | Cheung, Nicholas; Chan, Maria; Fong, Dillon; Letchworth-Weaver, Kendra | Diffraction-based experimental techniques like X-ray Reflectivity (XRR) determine the distribution of electrons at the surface of a crystalline solid but inverting this data to obtain the atomic structure of the surface is a challenge. | Session 21: Data Science Platforms: Algorithms and Visualization |

291 | ParaMonte – A cross-platform parallel scalable high-performance Monte Carlo optimization, sampling, and integration library in C, C++, Fortran, MATLAB, Python, and R | Kumbhare, Shashank; Bagheri, Fatemeh; Osborn, Joshua; Shahmoradi, Amir | Here, we present the ParaMonte software, a suite of parallel Monte Carlo optimization, sampling, & integration algorithms for Bayesian inference problems. | Session 21: Data Science Platforms: Algorithms and Visualization |

292 | Deep Learning for Dynamical Systems | Brunton, Steven | In this talk, we will discuss several deep learning approaches to simultaneously discover coordinate transformations and parsimonious models of the dynamics. | Session 22: Data Science for Dynamical Systems and Real World Networks |

293 | The spectra of small-world random networks | Larson, Elizabeth; Kirst, Christoph; Vucelja, Marija | Here we present a practical tool to verify whether a network can be considered a small-world based on its eigenvalue spectrum properties. | Session 22: Data Science for Dynamical Systems and Real World Networks |

294 | Machine Learning for Partial Differential Equations | Brenner, Michael | I will discuss several ways in which machine learning can be used for solving and understanding the solutions of nonlinear partial differential equations. | Session 22: Data Science for Dynamical Systems and Real World Networks |

295 | Digital Twin: A Theorist’s Playground for APXPS and Surface Science | Qian, Jin; Crumlin, Ethan | As daunting as it sounds, I will explain the challenges along with the milestones: 1) developing physically accurate quantum chemistry methods that improve the numerical accuracy of XPS binding energy (BE) calculation; 2) realizing that a central piece of chemical reaction network (CRN) is universal in the chemical systems of interest, such as reactors and heterogeneous catalysis 3) sharing a user-friendly, natural chemical language syntax Digital Twin v.01 software package, which we welcome collaboration and feedback in any form. | Session 22: Data Science for Dynamical Systems and Real World Networks |

296 | TBA | Gonzalez, Marta | TBA | Session 22: Data Science for Dynamical Systems and Real World Networks |

297 | Cascading Failure From Targeted Road Network Disruptions | Vivek, Skanda | Guided by microscopic traffic simulations, we develop a theoretical framework for predicting the growth in cascading traffic jams around disruptions. | Session 22: Data Science for Dynamical Systems and Real World Networks |

298 | Experimental Realization of Reservoir Computing with Wave Chaotic Systems | Ma, Shukai; Antonsen, Thomas; Ott, Edward; Anlage, Steven | We propose unique techniques to create virtual RC nodes by both spectral and spatial perturbation. | Session 22: Data Science for Dynamical Systems and Real World Networks |

299 | Investment vs. reward in a competitive knapsack problem | Neumann, Oren; Gros, Claudius | Our goal is to investigate the balance between the metabolic costs of larger brains compared to the advantage they provide in solving general and combinatorial problems. | Session 22: Data Science for Dynamical Systems and Real World Networks |

300 | Paraphrasing Francis Crick: If you want to understand structure, study spectrum | Frenkel, Anatoly | Here we report on the use of X-ray absorption near edge structure (XANES) spectroscopy and supervised machine learning for investigating the information content “hidden” in the spectra. | Session 23: Deep Learning for Spectroscopy |

301 | Latent space interpretation of X-ray absorption fine structure spectra by an autoencoder approach | Liu, Yang; Routh, Prahlad; Marcella, Nicholas; Frenkel, Anatoly | In this work, we applied supervised machine learning and unsupervised machine learning approach to do the quantitative analysis of structural descriptors and explore what XANES features are embedded into a “bottleneck” representation. | Session 23: Deep Learning for Spectroscopy |

302 | Probabilistic generative models for latent representation learning of X-ray absorption fine structure (XAFS) spectra | Routh, Prahlad K.; Liu, Yang; Marcella, Nicholas; Frenkel, Anatoly | In this work, we will underscore the importance of applying probabilistic generative models to analyze X-ray absorption fine structure (XAFS) data and develop pathways for good latent representations. | Session 23: Deep Learning for Spectroscopy |

303 | Mapping Atomic Structures and X-ray Absorption Spectra using First Principles Computations and Machine Learning | Mannodi Kanakkithodi, Arun Kumar; Pothoof, Justin; Stegmann, Amy; Wang, Xinyue; Hsiao, Yu-Hsuan; Rojsatien, Srisuda; Chen, Yiming; Bertoni, Mariana; Chan, Maria | In this work, we used first principles computations to generate Cu and As K-edge XANES data for point defects and defect complexes in bulk and grain boundary structures of CdTe, as well as various relevant compounds of the impurity atoms, with the idea of capturing the structural diversity likely to be found in the solar cell material. | Session 23: Deep Learning for Spectroscopy |

304 | Revealing the correlated phonon properties in Raman spectra of graphene using machine learning | Chen, Zhuofa; Swan, Anna | Here we use machine learning techniques to find and study the relevant correlation of Raman spectral parameters, and reveal the properties of graphene in different dielectric environments. | Session 23: Deep Learning for Spectroscopy |

305 | Generation of Synthetic XPS spectra for Neural Network Quantification of RHEED Data of Complex Oxides | Demos, Michael; Provence, Sydney; Paudel, Rajendra; Comes, Ryan; Drera, Giovanni | Generation of Synthetic XPS spectra for Neural Network Quantification of RHEED Data of Complex Oxides | Session 23: Deep Learning for Spectroscopy |

306 | Big data spectromicroscopy: achieving new observables in ARPES from 2D surface maps | Kotta, Erica; Miao, Lin; Xu, Yishuai; Breitweiser, Stanley; Jozwiak, Chris; Bostwick, Aaron; Rotenberg, Eli; Zhang, Wenhan; Wu, Weida; Suzuki, Takehito; Checkelsky, Joseph; Wray, Lewis | In this talk, I will describe a data acquisition and analysis framework termed sparse big data (SBD) spectroscopy, in which one rapidly maps a sample surface to resolve the variation of electronic structure as a function of local environment. | Session 23: Deep Learning for Spectroscopy |

307 | AI assisted analysis of x-ray spectra | Suram, Santosh; Torrisi, Steven; Hung, Linda; Carbone, Matthew; Gregoire, John; Gomes, Carla; Yano, Junko | By combining random-forest and physically meaningful featurizations we show that we can automatically capture coordination number, bader charge, and nearest neighbor distances. | Session 23: Deep Learning for Spectroscopy |

308 | Machine-learning assisted identification of atomic properties from X-ray spectroscopy | Chen, Yiming; Chen, Chi; Sun, Chengjun; Heald, Steve; Chan, Maria; Ong, Shyue Ping | We will discuss how machine learning models are used to extract those properties from X-ray spectra. | Session 23: Deep Learning for Spectroscopy |

309 | Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy | Lu, Deyu; Carbone, Matthew; Topsakal, Mehmet; Yoo, Shinjae | As a proof of principle, we demonstrate that graph-based neural networks can be used to predict the x-ray absorption near-edge structure spectra of molecules to quantitative accuracy. | Session 23: Deep Learning for Spectroscopy |

310 | Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning | Unzueta, Pablo; Greenwell, Chandler; Beran, Gregory | The present study demonstrates how much higher accuracy chemical shieldings can be obtained via a Δ-ML approach. | Session 23: Deep Learning for Spectroscopy |

311 | Investigation of Stark shift and charge noise on a centrosymmetric diamond defect | De Santis, Lorenzo; Trusheim, Matthew; Chen, Kevin; Englund, Dirk | Here we investigate the effect of an external electric field on the optical transition of a single tin-vacancy (SnV) center in diamond. | Session 24: Defects in Diamond |

312 | Calculating the Hyperfine Tensors for Group IV Impurity-Vacancy Centers in Diamond: A Hybrid Density-Functional Theory Approach | Kuate Defo, Rodrick; Kaxiras, Efthimios; Richardson, Steven | We show in this work that when X V – color centers exhibit a Jahn-Teller distortion, the result is an anisotropic distribution of the hyperfine interaction strength among the neighboring 13C nuclei. | Session 24: Defects in Diamond |

313 | Nuclear Magnetic Resonance of Nano-scale Quantum Materials detected by Nitrogen Vacancy Ensembles in Diamond | Henshaw, Jacob; Kehayias, Pauli; Ziabari, Maziar; Lu, Tzu-Ming; Ivanov, Sergei; Bielejec, Edward; Lilly, Michael; Mounce, Andrew | Here, we present sensitivity optimization for near surface NV ensembles and considerations for target nuclear isotopes. | Session 24: Defects in Diamond |

314 | Engineering highly coherent shallow Nitrogen Vacancy centers with long coherence times for biosensing experiments | Rodgers, Lila; Nguyen, Suong; Sangtawesin, Sorawis; Meynell, Simon; Stacey, Alastair; Rovny, Jared; Yuan, Zhiyang; Fitzpatrick, Mattias; Hughes, Lillian; Gumann, Pat; Jaye, Cherno; Weiland, Conan; Thomsen, Lars; Cowie, Bruce; Jayich, Ania; Knowles, Robert; De Leon, Nathalie | To address these challenges, we built an ultra-high vacuum cluster tool that combines surface preparation and characterization with NV spin measurements. | Session 24: Defects in Diamond |

315 | Optically detected magnetic resonance in neutral silicon vacancy centers in diamond via bound exciton states | Zhang, Zihuai; Stevenson, Paul; Thiering, Gergö; Rose, Brendon; Huang, Ding; Edmonds, Andrew; Markham, Matthew; Lyon, Stephen; Gali, Adam; De Leon, Nathalie | In this talk, I will discuss the realization of optically detected magnetic resonance and coherent control of SiV 0 centers at cryogenic temperatures, enabled by efficient optical spin polarization via previously un-reported higher-lying excited states. | Session 24: Defects in Diamond |

316 | Demonstration of NV-detected Electron Spin Resonance at 4.2 Tesla | Fortman, Benjamin; Hang, Yuxiao; Tischler, Noah; Takahashi, Susumu | Within this talk we present our recent demonstration of NV-detected ESR from both single and ensemble NV spin systems at the highest magnetic field to date, 4.2 Tesla [2]. | Session 24: Defects in Diamond |

317 | Coherence and spin relaxation time of near-surface NV centers | Pershin, Anton; Ivady, Viktor; Gali, Adam | Here, we theoretically investigate the coherence time and spin relaxation time of near surface NV centers for different surfaces and surface terminations. | Session 24: Defects in Diamond |

318 | Transport of photogenerated carriers between individual NV centers in diamond | Lozovoi, Artur; Daw, Damon; Vizkelethy, Gyorgy; Bielejec, Edward; Jayakumar, Harishankar; Meriles, Carlos | In this work, we articulate protocols for precise control over the charge state and photoionization of single NV centers implanted in bulk pure diamond. | Session 24: Defects in Diamond |

319 | Density Functional Theory Study of the Surface Coverage of H, OH, and O Functional Groups on Diamond (100) Surfaces | Cruz, Jenille; Groves, Michael; Neupane, Mahesh; Ruzmetov, Dimtry; Birdwell, A.; Weil, James; Shah, Pankaj; Ivanov, Tony | In this research, various degrees of surface coverage of H, OH, and ether groups terminated on the top carbon layer of diamond (100) surfaces were computationally studied using Density Functional Theory (DFT). | Session 24: Defects in Diamond |

320 | Defects for quantum engineering | Bassett, Lee | This talk will introduce the opportunities and challenges of identifying point defects, including several new approaches to efficiently predict, characterize, and engineer their properties for quantum science and technology. | Session 24: Defects in Diamond |

321 | Reduction of surface spin-induced electron spin relaxations in nanodiamonds | Hang, Yuxiao; Gurgenidze, Ana; Fortman, Benjamin; Peng, Zaili; Takahashi, Susumu | In this presentation, we discuss the improvement of T 1 and T 2 of single-substitutional nitrogen impurity (P1) centers in NDs by removing the surface spins [2]. | Session 24: Defects in Diamond |

322 | High-throughput identification of point defects in SiC | Davidsson, Joel; Ivady, Viktor; Armiento, Rickard; Abrikosov, Igor | In earlier work, we made a convergence study for divacancies in 4H-SiC. | Session 25: Defects in SiC and hBN |

323 | First Principle Characterization of Optical Charge State Conversion of the Carbon Antisite-Vacancy in 4H-SiC | Bulancea Lindvall, Oscar; Ivády, Viktor; Armiento, Rickard; Abrikosov, Igor | In this work, we study the carbon antisite-vacancy pair (C SiV C) in 4H-SiC which shows promise for optical transitions at telecom wavelength 1 and is thought to be involved in ultrabright transitions at room temperature 2. | Session 25: Defects in SiC and hBN |

324 | The mystery of the missing neutral Si vacancy in 3C-SiC solved | Schultz, Peter; Van Ginhoven, Renee; Edwards, Arthur | We find a lower energy yet for a high-spin triplet v(0) distorted from T d, confirmed in extrapolations from supercells up to large 1000-sites using DFT/GGA. | Session 25: Defects in SiC and hBN |

325 | Spin Structure and Resonant Driving of Spin-1/2 Defects in SiC | Tissot, Benedikt; Burkard, Guido | We model defects that have one active electron with spin 1/2 in a d-orbital subspace. | Session 25: Defects in SiC and hBN |

326 | The light years: Atomic-scale quantum photonics with combined optical and electron microscopy | Dionne, Jennifer | This presentation will describe our efforts to probe and control color centers in two promising materials: 1) hexagonal boron nitride (hBN) and 2) diamond nanoparticles. | Session 25: Defects in SiC and hBN |

327 | Probing the Optical Dynamics of Quantum Emitters in Hexagonal Boron Nitride | Patel, Raj; Hopper, David; Huang, Tzu-Yung; Gusdorff, Jordan; Porat, Benjamin; Bassett, Lee | We compare these observations to theoretical models of the QEs’ electronic structure. | Session 25: Defects in SiC and hBN |

328 | Excitation Energies of Defects in Hexagonal Boron Nitride via an Embedding Method using Auxilliary-Field Quantum Monte Carlo | Busemeyer, Brian; Zhang, Shiwei | We were able to reach sufficiently large supercell sizes by applying an embedding method. | Session 25: Defects in SiC and hBN |

329 | Formation energies of charged defects in 2D materials – a new perspective | O’Hara, Andrew; Tuttle, Blair; Zhang, Xiaoguang; Pantelides, Sokrates | In this work, we present an alternative formulation, derived from statistical mechanics, which dictates that supercells are naturally neutral: “charged defects” are merely ionized, by trading carriers with the energy bands (charge neutrality of the crystal is an essential ingredient of the statistical mechanics of electrons in semiconductors). | Session 25: Defects in SiC and hBN |

330 | Scaling quantum systems with silicon carbide and molecules | Awschalom, David | We demonstrate the optical initialization and readout, and coherent control, of ground-state spins in organometallic molecules [4]. | Session 25: Defects in SiC and hBN |

331 | A spectral scheme for Kohn-Sham Density Functional Theory of helical structures | Agarwal, Shivang; Banerjee, Amartya | Based on the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems – the plane-wave method – is a spectral method based on eigenfunction expansion, we formulate and implement a spectral method designed towards solving the Kohn-Sham equations for helical structures. | Session 26: Density Functional Theory and Beyond |

332 | Dissociation limit and the scaled-down self-interaction correction | Adhikari, Santosh; Santra, Biswajit; Withanage, Kushantha; Jackson, Koblar; Ruzsinszky, Adrienn | In this work we are investigating the behavior of this recently proposed scheme on the dissociation of heteronuclear molecules. | Session 26: Density Functional Theory and Beyond |

333 | Kinetic energy density using machine learning for orbital-free density functional calculations | Al Ghadeer, Mohammed; Al-Aswad, Abdulaziz; Alharbi, Fahhad | This work can provide an important step toward more accurate large-scale orbital free density functional theory (OFDFT) calculations. | Session 26: Density Functional Theory and Beyond |

334 | Machine learning accurate exchange and correlation functionals of the electronic density | Dick, Sebastian; Fernandez, Marivi | Here, we review recent efforts to use machine learning (ML) methods for the creation of density functionals. | Session 26: Density Functional Theory and Beyond |

335 | Data-Driven Exchange-Correlation Functional Design for Transferability and Interpretability | Bystrom, Kyle; Kozinsky, Boris | To this end, we introduce two developments to design functionals that are transferable, obey exact theoretical constraints, and have separate exchange and correlation parts. | Session 26: Density Functional Theory and Beyond |

336 | New approximations for the exchange-correlation potential using connector theory | Aouina, Ayoub; Gatti, Matteo; Reining, Lucia | In this talk we propose a new approximation to the xc potential using a general approach called "Connector Theory" (COT) [2]. | Session 26: Density Functional Theory and Beyond |

337 | Enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction | Bhattarai, Puskar; Santra, Biswajit; Wagle, Kamal; Yamamoto, Yoh; Zope, Rajendra; Jackson, Koblar; Perdew, John | Here we propose a new scaling factor to use in an LSIC-like approach that satisfies an additional important constraint: the correct coefficient of Z in the asymptotic expansion of the exchange-correlation (xc) energy for atoms of atomic number Z, which is neglected by LSIC. | Session 26: Density Functional Theory and Beyond |

338 | Accelerate stochastic calculation of random-phase approximation correlation energy difference with atom-based correlated sampling | Chi, Yu-Chieh; Huang, Chen | Methods developed in this work are expected to be useful for calculating energy differences between systems that mainly differ in certain local regions, such as calculating adsorption energies of molecules on metal surfaces for surface catalysis. | Session 26: Density Functional Theory and Beyond |

339 | Can the Hartree-Fock kinetic energy exceed the true kinetic energy? | Crisostomo, Steven; Levy, Mel; Burke, Kieron | Beginning from a generalized virial theorem derived from density scaling considerations, we derive a general expression for the kinetic energy difference, that applies to all systems. | Session 26: Density Functional Theory and Beyond |

340 | Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation | Diaz, Carlos; Baruah, Tunna; Zope, Rajendra | In this talk we present a self-consistent implementation of FLO-PZ-SIC using the Krieger-Li-Iafrate approximation (KLI) to the optimized effective potential (OEP) and compare it to Jacobi-like self-consistent implementation of Pederson et al. [1]. | Session 26: Density Functional Theory and Beyond |

341 | Assessing Local Hybrid Density Functionals for the Prediction of Exchange Coupling Constants in Transition Metal Complexes | Fitzhugh, Henry; Furness, James; Sun, Jianwei | Here we examine the performance of local hybrid and meta-GGA functionals, including the new r 2SCAN functional, for the prediction of coupling parameters in several di-nuclear transition metal complexes. | Session 26: Density Functional Theory and Beyond |

342 | Towards an orbital-free kinetic energy density functional for molecular systems | Akin-Ojo, Omololu | Towards an orbital-free kinetic energy density functional for molecular systems | Session 26: Density Functional Theory and Beyond |

343 | Building a database of two-dimensional material properties using the SCAN functional | Ataca, Can; Wines, Daniel; Chaney, Gracie; Kropp, Jaron; Ersan, Fatih | Our goal is to benchmark these results and create a full database to determine how SCAN performs compared to other well established DFT functionals. | Session 26: Density Functional Theory and Beyond |

344 | Non-additive kinetic potential functional Vnad from analytic inversion: all-electron and pseudopotential calculations | Banafsheh, Mojdeh; Kronik, Leeor; Gould, Tim; Wesolowski, Tomasz; Strubbe, David | We discuss the constraints on the choice of electron densities to ensure their admissibility. | Session 26: Density Functional Theory and Beyond |

345 | Investigation of Electronic and Optical Properties of Copper-Cysteamine with Halogens | Alkhaldi, Noura; Huda, Muhammad; Chen, Wei; Pandey, Nil Kanatha; Zhang, Manbo | In this presentation, density functional theory (DFT) is used to study the electronic and optical properties of Cu-Cy-X, with X= F, Cl, Br, I. | Session 26: Density Functional Theory and Beyond |

346 | Absolutely Localized Open-shell WF-in-DFT Huzinaga Embedding | Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason | More robust wave function (WF) methods can provide higher accuracy, but that accuracy comes at a significant computational cost. | Session 26: Density Functional Theory and Beyond |

347 | Accurate and numerically efficient r2SCAN meta-generalized gradient approximation | Furness, James; Kaplan, Aaron; Ning, Jinliang; Perdew, John; Sun, Jianwei | We present the r 2SCAN functional [3] that restores exact constraint adherence while preserving regularisation. | Session 26: Density Functional Theory and Beyond |

348 | Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles | Goudreault, Felix Antoine; Ponce, Samuel; Giustino, Feliciano; Cote, Michel | Computation of Phonon-Mediated Resistivity in Sr2RuO4 from first principles | Session 26: Density Functional Theory and Beyond |

349 | Assessing the sensitivity of electron momentum densities and Fermi surfaces to different exchange-correlation approximations. | Harris-Lee, Eddie; James, Alyn; Dugdale, Stephen | By performing various calculations (including SCAN [2] and QSGW [3]) we have investigated the extent to which this discrepancy, as well as those in other materials, can be attributed to the exchange-correlation approximation. | Session 26: Density Functional Theory and Beyond |

350 | Recent developments in PyProcar: A Python library for electronic structure pre/post-processing | Herath, Uthpala; Tavadze, Pedram; Xu, He; Bousquet, Eric; Singh, Sobhit; Boucher, Reese; Lang, Logan; Farah, Freddy; Muñoz, Francisco; Romero, Aldo | We present our recent updates to PyProcar, a robust, open-source Python package providing graphical representations for electronic structure calculations. | Session 26: Density Functional Theory and Beyond |

351 | Embedded cluster density approximation for exchange-correlation energy | Huang, Chen | We have developed a local correlation method in the framework of Kohn-Sham density functional theory (KS-DFT). | Session 26: Density Functional Theory and Beyond |

352 | Asymptotic behavior of the exchange-correlation energy density and the Kohn-Sham potential in density functional theory: exact results and strategy for approximations | Kraisler, Eli | In this talk I focus on two such exact properties: the asymptotic behavior of the xc energy density per particle, e xc(r), and the asymptotic behavior of the Kohn-Sham potential, v KS(r), in finite many-electron systems. | Session 26: Density Functional Theory and Beyond |

353 | The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method with periodic boundary conditions | Jackson, Koblar; Peralta, Juan; Withanage, Kushantha; Johnson, Alexander; Baruah, Tunna; Papaconstantopoulos, Dimitrios; Perdew, John; Pederson, Mark | In this talk we describe how FLO-SIC can be extended to systems with three-dimensional periodicity. | Session 26: Density Functional Theory and Beyond |

354 | Self-Interaction Correction in F-Electron Systems | Johnson, Alexander; Shahi, Chandra; Pederson, Mark | [1] The work presented here utilized a newly developed tool for algorithmic parallelization of the solution of Poisson’s equation, and for selecting FODs within the Naval Research Laboratory Molecular Orbital Library (NRLMOL). | Session 26: Density Functional Theory and Beyond |

355 | Laplacian-level meta-GGA for the exchange-correlation energies of metals | Kaplan, Aaron; Perdew, John | I will discuss how exact constraints can be built into a Laplacian-level meta-GGA and the limitations inherent to the level of approximation. | Session 26: Density Functional Theory and Beyond |

356 | Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals | Karanovich, Anri; Yamamoto, Yoh; Jackson, Koblar; Park, Kyungwha | Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals | Session 26: Density Functional Theory and Beyond |

357 | Analysis of Finite-Temperature Thomas-Fermi Theory in One Dimension | Kozlowski, John; Fisher, Natali; Pribram-Jones, Aurora; Burke, Kieron | In recent decades, finite-temperature Density Functional Theory has proven very useful in its direct application to warm dense matter simulations. | Session 26: Density Functional Theory and Beyond |

358 | Accurate molecular geometries in complex excited-state potential energy surfaces with optimally-tuned range-separated hybrids | Kretz, Bernhard; Egger, David | In this work, we assess the precision of excited-state geometries obtained with TD-DFT and OT-RSH for a selection of organic molecules with varying complexity of their ES PES. | Session 26: Density Functional Theory and Beyond |

359 | DFT Studies of Phosphorene Nanostructures for DNA Sequencing | Henry, Matthew; Tayo, Benjamin | In this talk, we present the results of density functional theory (DFT) studies of the interaction of phosphorene nanomaterials with DNA bases. | Session 26: Density Functional Theory and Beyond |

360 | An efficient density functional for accurate molecular chemisorption and physisorption on transition metal surfaces | Kothakonda, Manish; Zhang, Ruiqi; Ning, Jinliang; Furness, James; Sun, Jianwei | In this work, we propose a new density functional [Opt(MS+rVV10)] by combining a semi-local meta-generalized gradient approximation (MGGA) Made Simple (MS) [1] with revised Vydrov-van Voorihs (rVV10) vdW correction[2], with two key parameters in MGGA-MS and one in rVV10 simultaneously refitted to the atomization energies of covalently bonded small molecules and the Ar 2 binding curve. | Session 26: Density Functional Theory and Beyond |

361 | Analyticity with respect to external potential in DFT and implications for Kohn-Sham computation | Lammert, Paul | I discuss the proof of this result and its significance for Kohn-Sham computation. | Session 26: Density Functional Theory and Beyond |

362 | Density Functional Theory Study of the Optical and Electronic Properties of With-Defect Semiconductors using a Tuned Screened Range-Separated Hybrid | Lewis, Kirk; Ramasubramaniam, Ashwin; Sharifzadeh, Sahar | Specifically, it has been shown that SRSH hybrid methods can approach the quantitative accuracy of MBPT at the cost of hybrid DFT for a variety of dissimilar molecules and both bulk and monolayer crystals. | Session 26: Density Functional Theory and Beyond |

363 | Accurately predicting electron affinities with Koopmans spectral functionals | Linscott, Edward; Colonna, Nicola; De Gennaro, Riccardo; Marzari, Nicola | They have already been shown to lead to accurate molecular ionization potentials [5], and I will present the latest results, including accurate predictions of molecular electron affinities in the GW100 set [6]. | Session 26: Density Functional Theory and Beyond |

364 | Optical absorption spectra from model exchange-correlation (XC) kernels | NEUPANE, SANTOSH; Nepal, Niraj; Ruzsinszky, Adrienn | We use model exchange-correlation (XC) kernels in the framework of time dependent density functional theory (TDDFT) to obtain the optical absorption spectra of different bulk materials. | Session 26: Density Functional Theory and Beyond |

365 | Band-gap of bulk solids and two-dimensional bent nanoribbons from first-principles | Neupane, Bimal; Tang, Hong; Nepal, Niraj; Ruzsinszky, Adrienn | In this work, we test the band-gap of bulk solids and 2D materials from semi-local functionals and the hybrid HSE06 functional. | Session 26: Density Functional Theory and Beyond |

366 | Barrier Heights of BH76 Database with PZ-SIC and Locally-scaled Self Interaction Correction Methods | Mishra, Prakash; Yamamoto, Yoh; Jackson, Koblar; Baruah, Tunna; Zope, Rajendra | We investigate the performance of the Perdew-Zunger (PZ) self-interaction correction (SIC) method and recent locally scaled SIC (LSIC) method[1] for predicting barrier heights in chemical reactions using the BH76 database. | Session 26: Density Functional Theory and Beyond |

367 | Quantifying and reducing different sources of errors in DFT calculations | Vuckovic, Stefan; Song, Suhwan; Sim, Eunji; Burke, Kieron | In this talk, I will describe a set of approaches for disentangling different sources of errors in approximate DFT calculations. | Session 26: Density Functional Theory and Beyond |

368 | Density sensitive analysis for evaluating density functional theory approximations to exchange-correlation energies | McCarty, Ryan J.; Vuckovic, Stefan; Song, Suhwan; Kozlowski, John; Sim, Eunji; Burke, Kieron | We developed a density sensitivity difference measure using theory from density-corrected Density Functional Theory that provides a physically-motivated comparison of exchange-correlation functional approximations. | Session 26: Density Functional Theory and Beyond |

369 | Accelerating the Fermi-Löwdin Orbital Descriptor Optimizations for Self-Interaction Free Density Functional Theory Calculations. | Zaman, Md Nageeb Bin; Jackson, Koblar; Peralta, Juan | The Fermi-Löwdin Self Interaction Correction (FLO-SIC) method was introduced to address the shortcomings of standard density functional approximation calculations by removing the spurious electron self-interaction [1-4]. | Session 26: Density Functional Theory and Beyond |

370 | A new method for initializing Fermi orbital descriptors for FLO-SIC calculations | Nguyen, Duyen; Jackson, Koblar; Perdew, John; Pederson, Mark; Peralta, Juan | Here we propose a novel generator for automatically initializing FODs without requiring much user input based on the minimization of a “pseudo energy” expression that involves a Coulomb electron density attraction, a FOD-FOD short-range repulsion, and an exchange-like density repulsion term. | Session 26: Density Functional Theory and Beyond |

371 | Fragment Electron Populations in Partition Density Functional Theory | Zhang, Kui; Wasserman, Adam | To perform this constrained minimization, we study a two-stage procedure in which the sum of fragment energies is lowered when electrons flow from fragments of lower electronegativity to fragments of higher electronegativity. | Session 26: Density Functional Theory and Beyond |

372 | Unharmonic adiabatic potential by short-range correlation effect enlarging C33 of crystalline graphite | Kusakabe, Koichi; Nagakubo, Akira; Ogi, Hirotsugu; Murashima, Kensuke; Murakami, Mutsuaki | In this presentation, after discussing relevance of the multi-reference extension of DFT[2] for beyond-RPA approaches, we open comparison among several +U approaches with the double-counting term. | Session 26: Density Functional Theory and Beyond |

373 | Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions | Lee, Sang-Hoon; Son, Young-Woo | Here, to overcome such a problem, we present a DFT method that exploits self-consistent determinations of the on-site and inter-site Hubbard interactions (U and V ) simultaneously and obtain band gaps of diverse materials in the accuracy of GW method at a standard DFT computational cost. | Session 26: Density Functional Theory and Beyond |

374 | Reverse-Engineering the Exchange-Correlation hole for the SCAN and r2SCAN Functional | Lopez Macias, Luis; Perdew, John; Sun, Jianwei | We present a construction of the XC hole model for SCAN [1] and the recent r 2SCAN [2] by reverse engineering from known exact hole constraints. | Session 26: Density Functional Theory and Beyond |

375 | Beyond-DFT database of spectral function for correlated materials | Mandal, Subhasish; Haule, Kristjan; Rabe, Karin; Vanderbilt, David | As for qualitative predictions of excited-state properties usually require beyond-DFT methods, various methods going beyond DFT, such as meta-GGAs, hybrid functionals, GW, & DMFT have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods can be expected to be when applied to a given material. | Session 26: Density Functional Theory and Beyond |

376 | Constraint-based wave vector and frequency-dependent exchange-correlation kernel of the uniform electron gas | Ruzsinszky, Adrienn; Nepal, Niraj; Pitarke, Jose; Perdew, John | In this work a dynamic model exchange-correlation kernel, the MCP07 based on exact constraints is introduced [1]. | Session 26: Density Functional Theory and Beyond |

377 | Local scaled self-interaction-correction method using Fermi-Löwdin orbitals and a simple scaling factor | Romero, Selim; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | In this talk, we present the performance of the LSIC method using a simpler scaling factor was a ratio of orbital and spin densities in place of the ratio of kinetic energy densities z. | Session 26: Density Functional Theory and Beyond |

378 | Analyzing the Large Z Exchange Expansion | Redd, Jeremy; Cancio, Antonio | We calculate exact exchange energies using the Optimized Effective Potential (OEP) method for closed-shell atoms up to Z=120 and other standard DFT models up to 976. | Session 26: Density Functional Theory and Beyond |

379 | Local modified Becke-Johnson potential for low-dimensional systems | Rauch, Tomas; Marques, Miguel; Botti, Silvana | We propose an extension to the modified Becke-Johnson potential [1] that enables its use to study both heterogeneous and low-dimensional systems [2]. | Session 26: Density Functional Theory and Beyond |

380 | Conditional probability density functional theory | McCarty, Ryan J.; Perchak, Dennis; Pederson, Ryan; Evans, Robert; Qiu, Yiheng; White, Steven; Burke, Kieron | We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. | Session 26: Density Functional Theory and Beyond |

381 | Bulk properties of semiconductors calculated with density functional theory and screened range-separated hybrids | Seidl, Stefan; Kretz, Bernhard; Gehrmann, Christian; Egger, David | The SRSH approach uses a single empirical parameter, where the range separation is tuned in such a way that SRSH reproduces the GW band gap [1]. | Session 26: Density Functional Theory and Beyond |

382 | On the relationship between the Kohn-Sham potential, the Pauli potential, and the Exact Electron Factorization | Schild, Axel; Kocák, Jakub; Kraisler, Eli | On the relationship between the Kohn-Sham potential, the Pauli potential, and the Exact Electron Factorization | Session 26: Density Functional Theory and Beyond |

383 | A simple self-interaction correction to the RPA+ correlation energy | Ruan, Shiqi; Ren, Xinguo; Gould, Tim; Ruzsinszky, Adrienn | Within this work, we have introduced a simple correction to the RPA+ correlation energy (mgRPA+) to make it exact for a single-electron system [2,3]. | Session 26: Density Functional Theory and Beyond |

384 | Improving density functional calculations of molecular polarizabilities using locally scaled self-interaction corrections. | Sharkas, Kamal; Akter, Sharmin; Vargas, Jorge; Peralta, Juan; Jackson, Koblar; Baruah, Tunna; Zope, Rajendra | Using a recent benchmark static polarizabilities database, we examine the effect of self-interaction errors (SIE) in the molecular polarizabilities at the level of the local density approximation (LSDA). | Session 26: Density Functional Theory and Beyond |

385 | Effect of the oxygen coverage on the electronic and magnetic properties of Cr2N MXene | Ponce Perez, Rodrigo; Moreno Armenta, María; Guerrero Sanchez, Jonathan | We show an effective way to tune the electronic properties of Cr 2N modifying the O coverage, laying the foundations to use these materials in the spintronics industry. | Session 26: Density Functional Theory and Beyond |

386 | Surface structures of magnetostrictive D03-Fe3Ga(001) | Ruvalcaba, Ricardo; Corbett, Joseph; Mandru, Andrada-Oana; Takeuchi, Noboru; Smith, Arthur; Guerrero Sanchez, Jonathan | Surface analysis demonstrates two thermodynamically stable surfaces, the ideal FeGa-terminated 1×1 and the Ga-substituted 3×1. | Session 26: Density Functional Theory and Beyond |

387 | Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories | Perdew, John; Ruzsinszky, Adrienn; Sun, Jianwei; Nepal, Niraj; Kaplan, Aaron | Time-dependent density functional theory is used to show quantitatively that the static charge density wave is a soft plasmon. | Session 26: Density Functional Theory and Beyond |

388 | Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals | Pokharel, Kanun; Furness, James; Yao, Yi; Blum, Volker; Sun, Jianwei | We use deep neural network to construct a machine learned functional model that exploits this relationship to de-orbitalize SCAN (SCAN_ML) and augment it with by enforcing simple exact constraints on the model’s output. | Session 26: Density Functional Theory and Beyond |

389 | Removing Combinatorial Complexity for Systematic Initialization of Electronic Geometries for Fermi-Löwdin-Orbital Self-Interaction Corrections to Density Functional Approximations | Shahi, Chandra; Jackson, Koblar; Pederson, Mark | We describe a machine-human learning paradigm that reduces the combinatorial complexity associated with initiating FODs to a hierarchical screening approach that reduces the search to a series of single-atom calculations. | Session 26: Density Functional Theory and Beyond |

390 | Scaling down the Perdew-Zunger self-interaction correction to the first three rungs of the ladder of density functional approximations | Santra, Biswajit; Bhattarai, Puskar; Wagle, Kamal; Shahi, Chandra; Yamamoto, Yoh; Romero, Selim; Zope, Rajendra; Peralta, Juan; Jackson, Koblar; Perdew, John | The present work unambiguously shows that the largest errors of PZ SIC applied to standard functionals at three levels of approximation can be removed by restoring their correct slowly-varying density limits. | Session 26: Density Functional Theory and Beyond |

391 | Solid Calculations with Meta-GGA Accuracy at Little more than GGA Cost | Mejia-Rodriguez, Daniel; Trickey, Samuel | We provide validation data and discuss the remaining Laplacian-dependence issues, including the use of r 2SCAN-L in orbital-free DFT calculations. | Session 26: Density Functional Theory and Beyond |

392 | Variational optimization of Pauli potentials for orbital-free density functional theory. | Thapa, Bishal; Cancio, Antonio | In particular, the Perdew-Constantin metaGGA model [1] utilizes the Laplacian of the density to switch between slowly varying electron gas to the von Weizsacker or single electron-pair limits. | Session 26: Density Functional Theory and Beyond |

393 | Self-interaction errors in first-row transition metal molecular adsorption energies | Withanage, Kushantha; Sharkas, Kamal; Peralta, Juan; Jackson, Koblar | In this work we use the Fermi-Löwdin orbital (FLO) self interaction correction (SIC) method to compute adsorption energies of a series of small molecules on 3d transition metal cations. | Session 26: Density Functional Theory and Beyond |

394 | Study of weakly bound cluster anions using locally scaled and Perdew-Zunger self-interaction-correction methods. | Ufondu, Peter; Vargas, Jorge; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | Here we study weakly bound electrons in molecules and clusters using self-interaction-corrected density functional methods. | Session 26: Density Functional Theory and Beyond |

395 | On the importance of consistency between Hubbard parameters and projection manifolds in Hubbard-corrected density-functional theory | Timrov, Iurii; Marzari, Nicola | Having developed automated and reliable approaches for the non-empirical determination of the U and V parameters from density-functional perturbation theory [1], we highlight here the role played by the Hubbard manifold, comparing atomic orbitals (in different oxidation states and orthogonalized or not) and maximally localised Wannier functions. | Session 26: Density Functional Theory and Beyond |

396 | Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization | Yu, Maituo; Yang, Shuyang; Wu, Chunzhi; Marom, Noa | We propose an approach to determining the optimal U parameters for a given material by machine learning. | Session 26: Density Functional Theory and Beyond |

397 | A linear-response approach for first-principles Hund’s J parameters: insights, oxides, and self-consistency | O’Regan, David; Orhan, Okan; Linscott, Edward; Moynihan, Glenn; Teobaldi, Gilberto | We describe the interpretation and calculation of its lesser-known counterpart, Hund’s J, as a measure instead of subspace static correlation error. | Session 26: Density Functional Theory and Beyond |

398 | Intra- and Inter-chain Pair Correlation Functions of Polymeric Fluids: A Comparison of Self-Consistent Polymer Reference Interaction Site Model and Polymer Density-Functional Theories | Wang, Yan; Zhang, Jiawei; Wang, Suyu; Wu, Jianzhong; Wang, Qiang | 118, 3835, 2003), enabling prediction of these quantities using polymer density-functional theories (PDFTs). | Session 26: Density Functional Theory and Beyond |

399 | Phosphorene and Silicene Nanodevices for DNA Sequencing: Ab Initio Studies | Henry, Matthew; Tumbapo, Mukesh; Tayo, Benjamin | Using density functional theory (DFT), we studied the interaction of DNA bases with finite-size nanomaterials from phosphorene and silicene. | Session 26: Density Functional Theory and Beyond |

400 | Visualizing orbital free models of the kinetic energy density in semiconductors | Shope, Brielle; Cancio, Antonio | We calculate the exact KED and electron density of semiconductor solids with varying ionicity and atomic number using the ABINIT DFT plane-wave pseudopotential code. | Session 26: Density Functional Theory and Beyond |

401 | Study of electron-transfer reactions using the oxidation-state constrained density functional theory (OS-CDFT) method | Sit, Patrick; Ku, Calvin | After that, we introduce its application to problems like electron transfer between solvated ferrous and ferric ions, polaron hopping in TiO 2 and in BiVO 4, and photoexcited electron transfer. | Session 26: Density Functional Theory and Beyond |

402 | Perdew-Zunger Self-Interaction Correction in Ion-Water Clusters | Wagle, Kamal; Santra, Biswajit; Bhattarai, Puskar; Shahi, Chandra; Perdew, John | We study the importance of self-interaction correction in density functional approximations for ion-water clusters, with different bonding patterns. | Session 26: Density Functional Theory and Beyond |

403 | First-Principle Studies of Silicene Nanostructures for DNA Base Detection | Tumbapo, Mukesh; Tayo, Benjamin | In this talk, we will present the results of our research findings. | Session 26: Density Functional Theory and Beyond |

404 | Applying connectivity twist averaging to quantum Monte Carlo and real solids | Mihm, Tina; Van Benschoten, William; Ramadugu, Sai; Grueneis, Andreas; Shepherd, James | We developed a method for the uniform electron gas (UEG) we termed connectivity twist averaging (cTA) that helps combat this increased cost. | Session 26: Density Functional Theory and Beyond |

405 | A Unified Framework for Polymer Density-Functional Theories and Some Numerical Issues with Their Applications to Tangent Hard-Sphere Chains | Zhang, Jiawei; Li, Baohui; Wu, Jianzhong; Wang, Qiang | Polymer density-functional theories (PDFTs) are able to predict microscopic details that are often neglected by the more widely used polymer self-consistent field theory (PSCFT), and provide more accurate equations of state due to the incorporation of compressibility and the correlation effects. | Session 26: Density Functional Theory and Beyond |

406 | Comparing Stockmayer Fluid Simulation and Experiment: Ion Solvation with Permanent Dipoles | Shock, Cameron; Nakamura, Issei; Frischknecht, Amalie; Stevens, Mark | In this study, we developed a coarse-grained Stockmayer fluid simulation to address this issue, treating solvent molecules as soft-core spheres with permanent dipole moments. | Session 27: Electric Polarization in Polymer Physics |

407 | Polymer blends with enhanced dielectric properties enabled by rationally designed chain-packing behavior: a computational study | Zhang, Bing; Lu, Wenchang; Chen, Xin; Zhang, Qiming; Bernholc, Jerry | In this work, we use molecular dynamics with classical force fields to simulate polymer blends with different morphologies, including extended and coiled chains. | Session 27: Electric Polarization in Polymer Physics |

408 | How to Define Electric Potential in a Polarized Polymer Electrolyte Why is it Important? | Balsara, Nitash | We apply this theory to polymer electrolytes that are examined under a constant direct current (dc). | Session 27: Electric Polarization in Polymer Physics |

409 | Dynamics of a Single Polyampholyte Chain | Silmore, Kevin; Kumar, Rajeev | Here, we develop a theory for the dynamic structure factor for a single polyampholyte chain under external electric fields and under weak internal fluctuations. | Session 27: Electric Polarization in Polymer Physics |

410 | Density functional theory for charge regulation of inhomogeneous weak polyelectrolytes | Gallegos, Alejandro; Wu, Jianzhong | In this talk, we present a new theoretical framework for weak polyelectrolytes by coupling a molecular thermodynamic model for chemical reactions with the polymer DFT. | Session 27: Electric Polarization in Polymer Physics |

411 | Charge transport of nano-confined ionic liquids in ion gels | Bandegi, Alireza; kim, Kyungtae; Foudazi, Reza | In this study, nanostructured ion gels are prepared through polymerization of lyotropic liquid crystals (LLCs) made of monomers (styrene and divinylbenzene), ionic liquid ([EMIM][BF 4]), and amphiphilic block copolymers. | Session 27: Electric Polarization in Polymer Physics |

412 | Highly mobile oriented amorphous fraction in semicrystalline ferroelectric polymers and its unique contribution to electrostrictive and piezoelectric properties | Zhu, Lei; Huang, Yanfei; Rui, Guanchun | Highly mobile oriented amorphous fraction in semicrystalline ferroelectric polymers and its unique contribution to electrostrictive and piezoelectric properties | Session 27: Electric Polarization in Polymer Physics |

413 | Dynamics of Solid Polymer Electrolytes with High Dielectric Constants | DeJonge, Danielle; Cheng, Shiwang; Ferrier, Robert | Dynamics of Solid Polymer Electrolytes with High Dielectric Constants | Session 27: Electric Polarization in Polymer Physics |

414 | Direct mapping of local polar distortion in relaxor ferroelectric polymers by using atomic force microscope infrared-spectroscopy | LIU, YANG; Zhang, Bing; Xu, Wenhan; Haibibu, Aziguli; Han, Zhubing; Lu, Wenchang; Bernholc, Jerry; Wang, Qing | Here we use atomic force microscope infrared-spectroscopy (AFM-IR) to provide direct mapping of local conformational configuration in relaxor ferroelectric polymers [Y. Liu et al, Nature Mater. | Session 27: Electric Polarization in Polymer Physics |

415 | Operando structure determination of mixed conducting polymers | Paulsen, Bryan; Wu, Ruiheng; Takacs, Christopher; Strzalka, Joseph; Zhang, Qingteng; Giovannitti, Alexander; Toney, Michael; Rivnay, Jonathan | Here, we report the grazing incidence x-ray scattering of the prototypical polythiophene/polyelectrolyte blend, PEDOT:PSS, and the glycolated polythiophene, p(g2T-TT), under operating conditions (i.e. exposed to electrolyte, at controlled electrochemical potential). | Session 27: Electric Polarization in Polymer Physics |

416 | Copper Nanowire Infused Facemasks | Jorgensen, Cameron; Gilbert, Dustin; Bryan, Daniel; Denes, Thomas; Murray, Anne | The goal is to develop a method for reusing or recycling old masks into new masks for continued use without pathogens they collect. | Session 27: Electric Polarization in Polymer Physics |

417 | Ion partition in polyelectrolyte nanogels | Chremos, Alexandros; Mussel, Matan; Basser, Peter; Douglas, Jack; Horkay, Ferenc | We perform molecular dynamics simulations of a minimal model of a polyelectrolyte nanogel particle in solution with an explicit solvent and ions, where the relative strength of dispersion interactions between the solvent and the charged species defines the solvent quality and the position of the ion along the Hofmeister series. | Session 27: Electric Polarization in Polymer Physics |

418 | The impact of chemical modification on charge injection at metal/polyolefin interfaces | Wang, Yiyuan; Unge, Mikael; Laihonen, Sari; Mostofi, Arash | In this work, we study charge injection at metal/polymer interfaces for two polymers commonly used in high-voltage applications, namely polyethylene (PE) and polypropylene (PP). | Session 27: Electric Polarization in Polymer Physics |

419 | Non-Perturbative Theory of Charge Transport in Crystalline Solids | Carbogno, Christian; Scheffler, Matthias | We present an alternative, non-perturbative ab initio Green-Kubo approach based on a new formulation of the flux viz. polarization. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

420 | Gaussian time-dependent variational principle for the finite-temperature anharmonic lattice dynamics | Lihm, Jae-Mo; Park, Cheol-Hwan | In this presentation, we apply the time-dependent variational principle, a recently emerging tool for studying the dynamical properties of interacting many-body systems, to the anharmonic lattices. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

421 | Phonons of solid atomic Hydrogen with quantum Monte Carlo | Ly, Kevin; Ceperley, David | Here, we calculate the phonons of solid atomic Hydrogen with quantum Monte Carlo (QMC), a feat made possible by the calculation of forces in QMC, highly optimized wavefunctions, and careful attention to statistical error. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

422 | Ab initio calculation of Hall mobility in semiconductors | Ponce, Samuel; Macheda, Francesco; Margine, Elena; Marzari, Nicola; Bonini, Nicola; Giustino, Feliciano | In this talk, we will probe the accuracy limit of ab initio calculations of drift [1] and Hall [2] carrier mobilities that relies on the electron-phonon coupling, within the framework of the Boltzmann transport equation [3] for 10 semiconductors. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

423 | Computing Nonradiative Capture Coefficients from First Principles | Turiansky, Mark; Alkauskas, Audrius; Engel, Manuel; Kresse, Georg; Wickramaratne, Darshana; Shen, Jimmy; Dreyer, Cyrus; Van de Walle, Chris | We will discuss several improvements to the methodology, including a treatment of electron-phonon coupling within the widely used projector augmented-wave method. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

424 | Electron-Phonon Interactions Using Wannier Functions and the Projector-Augmented-Wave Method | Engel, Manuel; Verdi, Carla; Marsman, Martijn; Kresse, Georg | To this end, we present an ab-initio density-functional-theory (DFT) approach for calculating electron-phonon interactions within the projector-augmented-wave (PAW) method. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

425 | From deformation potential extraction to electronic transport simulations: an efficient and practical approach | Li, Zhen; Graziosi, Patrizio; Neophytou, Neophytos | In this work, we present a first-principles framework to compute the thermoelectric properties of materials based on the extraction and use of deformation potentials and then the corresponding scattering rates, which is the middle ground computationally between the constant relaxation time approximation (RTA) and first-principles relaxation time extraction. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

426 | Ab initio calculations of electron-charged defect interactions and low temperature mobility | Lu, I-Te; Zhou, Jin-Jian; Park, Jinsoo; Bernardi, Marco | Here we present a method to calculate these interactions for charged defects and impurities. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

427 | Neural Network Potential for Lattice Dynamics Calculations and Thermal Conductivity Prediction | Gong, Jie; Kim, Hyun-Young; McGaughey, Alan | We address this issue by training a high-dimensional neural network potential to calculate force constants with a training set that is smaller than the required number of calculations. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

428 | Effect of higher-order anharmonicity on the phonon lineshapes in weakly-bonded solids from first principles | Ravichandran, Navaneetha Krishnan | Here we show, using our recently-developed unified first-principles framework, that four-phonon scattering also critically affects the phonon lineshapes of NaCl, typically observed in inelastic neutron and Raman scattering experiments. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

429 | Anharmonic phonon spectra of all four phases of BaTiO3 | Hamze, Ali; Lacivita, Valentina; Wang, Yan; Cho, Jeong-Ju | We apply two such computational methods, compressive sensing lattice dynamics (CSLD) and quantum self-consistent ab intio lattice dynamics (QSCAILD), to all four phases (cubic, tetragonal, orthorhombic, and rhombohedral) of perovskite BaTiO 3, a highly anharmonic crystal with promising device applications, and calculate the phonon dispersions and static dielectric constants as functions of temperature. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

430 | Probing non-equilibrium structural dynamics in low-dimensional and correlated materials using ultrafast diffraction | Sood, Aditya | In this talk, I will discuss the application of ultrafast diffraction techniques to probe structural dynamics in correlated oxides and two-dimensional (2D) materials. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

431 | Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene | Kamencek, Tomas; Wieser, Sandro; Kojima, Hirotaka; Bedoya-Martínez, Natalia; Dürholt, Johannes; Schmid, Rochus; Zojer, Egbert | Thus, approximate simulation approaches are typically employed: density-functional based tight binding (DFTB) or classical force fields (FFs). | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

432 | Phonon-mediated Optical and Electronic Transport Properties of BAs | Bushick, Kyle; Mengle, Kelsey; Chae, Sieun; Deng, Zihao; Kioupakis, Emmanouil | To address this problem, we apply density functional and many body perturbation theory to understand its electronic and optical properties and guide device applications. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

433 | Space-time dependent thermal conductivity in nonlocal thermal transport | Hua, Chengyun; Lindsay, Lucas | In this work, we present a direct solution to the space-time dependent PBE with a linearized collision matrix using an eigendecomposition method. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

434 | An atomistic S-Matrix method for computing boundary scattering amplitudes and predicting the mode-resolved phonon specularity parameter | Ong, Zhun-Yong | In this talk, I describe how the the scattering amplitudes for phonon reflection/transmission and mode-resolved specularity parameter can be determined using the atomistic S-matrix method [2] developed from the Atomistic Green’s Function method [3]. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

435 | Influence of spin-orbit coupling interaction on the electron-phonon renormalized electronic energy levels | Brousseau-Couture, Véronique; Gonze, Xavier; Cote, Michel | We explicitly compute e-p coupling energies and ZPR for binary semiconductors, using density-functional perturbation theory (DFPT), with and without SOC. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

436 | Band convergence and thermoelectric transport properties of p-type PbTe | DSouza, Ransell; Cao, Jiang; Querales-Flores, Jose; Fahy, Stephen; Savic, Ivana | Here we present a first principles model of electron-phonon scattering and thermoelectric transport in the L and Σ valleys of p-type PbTe. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

437 | Understanding the Restoring Force From a Local Bonding Perspective: A First-Principles Picture of Phonons and Elasticity | Ritz, Ethan; Khalsa, Guru; Ko, Hsin-Yu; Distasio, Robert; Benedek, Nicole | We use this approach to explore various perovskite oxides, exploring the chemical origins of elasticity, structural phase transitions, Grüneisen parameters, and thermal expansion properties, and discuss the possibility of enhancing or controlling these properties. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

438 | Phonon anharmonicity and electron-phonon coupling in pure and doped VO2 | Yang, Shan; Budai, John; Bansal, Dipanshu; He, Xing; Manley, Michael; Li, Chen; Hong, Jiawang; Boatner, Lynn; Said, Ayman; Delaire, Olivier | We report new measurements of phonon dispersions in VO2 and doped crystals, as well as DFT simulations of phonon dispersions and spectral functions. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

439 | Polaron effective mass and localization length in cubic materials: degenerate and anisotropic electronic bands | Guster, Bogdan; Melo, Pedro; Verstraete, Matthieu; Brousseau-Couture, Véronique; Cote, Michel; Giantomassi, Matteo; Gonze, Xavier | We go beyond the existing isotropic [3] and non-degeneracy hypotheses, and provide, for polaron effective masses (at the lowest order of perturbation theory), and for localization lengths (variational approach), with multiple phonon modes: (i) the analytical result for the case of anisotropic electronic energy dispersion, with two distinctive effective masses (uniaxial), (ii) an expression for the case of three distinctive axes (ellipsoidal), (iii) numerical simulations for the 3-band degenerate case, applied to III-V and II-VI semiconductor valence bands. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

440 | Efficient ab initio Migdal-Eliashberg calculation considering the retardation effect in phonon-mediated superconductors | Wang, Tianchun; Nomoto, Takuya; Nomura, Yusuke; Shinaoka, Hiroshi; Otsuki, Junya; Koretsune, Takashi; Arita, Ryotaro | We formulate an efficient scheme to perform Migdal-Eliashberg calculation considering the retardation effect from first principles [1]. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

441 | Characterization of Thermal Effects in Wide Bandgap Semiconductor Materials and Devices | Graham, Samuel | In this talk we will discuss advancements in thermal characterization techniques that have allowed new insights into electrothermal behavior in GaN and Ga 2O 3materials and devices. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

442 | R1−xFex (R = Y, Ce, Nd, Sm, and Dy) compounds: Entropy-induced phase stabilization at finite temperature | Xing, Guangzong; Takahiro, Ishikawa; Miura, Yoshio; Miyake, Takashi; Tadano, Terumasa | Motivated by this, we report the dynamical and thermodynamic stability of the binary R 1−xFe x (0< x <1) compounds ( R= Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on density functional theory (DFT). | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

443 | Exposing the hidden influence of selection rules on phonon-phonon scattering by pressure and temperature tuning | Broido, David; Ravichandran, Navaneetha Krishnan | Using ab initio calculations, we show that the hidden influence of selection rules on three-phonon scattering can be exposed through anomalous signatures in the pressure (P) and temperature (T) dependence of the thermal conductivities, k, of certain compounds. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

444 | Polaronic Electron Transport in a Naphthalene Crystal from First Principles | Chang, Benjamin; Zhou, Jin-Jian; Lee, Nien-En; Bernardi, Marco | In this talk, we show that electron transport in a naphthalene crystal in the in-plane molecular directions belongs to the intermediate transport regime. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

445 | Towards temperature-induced topological phase transition in SnTe | Querales-Flores, Jose; Aguado-Puente, Pablo; Dangic, Dorde; Cao, Jiang; Chudzinski, Piotr; Grüning, Myrta; Fahy, Stephen; Savic, Ivana | In this work, the temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe [1], is calculated from first principles [2], including the effect of thermal expansion on the electron-phonon self-energy. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

446 | Nonlinear phononics: origin of lattice anharmonicity in perovskites and strategies for control via pressure and strain | Kaaret, Jeffrey; Khalsa, Guru; Benedek, Nicole | Using theory and first-principles calculations, we investigate how the nonlinear phononics response evolves with pressure and strain in SrTiO 3 and LaAlO 3. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

447 | Classification of materials with phonon angular momentum and microscopic origin of angular momentum | Coh, Sinisa | We group materials into five symmetry classes and determine in which of these classes will phonons generically carry angular momentum. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

448 | Electric field control of phonon angular momentum in BaTiO3 | Moseni, Kevin; Wilson, Richard; Coh, Sinisa | We analyze the interatomic force constants and build a simple effective model to reveal the origin of the anisotropies. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

449 | Breakdown of LO-TO polar splitting in nanowires | Rivano, Norma; Marzari, Nicola; Sohier, Thiabault | We develop an analytical model to describe the relevant physics, and compare it with first-principles simulations in realistic systems as a function of the nanowire diameter. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

450 | Vibrational Angular Momentum in Molecules Driven by Dynamical Effects | Bistoni, Oliviero; Calandra, Matteo; Mauri, Francesco | In this work, we show that also in molecules, under certain conditions, the angular momentum of vibrational modes can be nonzero. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

451 | Computational exploration of Peierls instabilities in 1-dimensional chains through DFT | Derriche, Nassim; Sawatzky, George | In this talk, we focus on the ability of predicting the presence of such instabilities purely through Density Functional Theory (DFT) calculations. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

452 | Origin of unexpectedly low thermal conductivity in AMg2X2 (A = Mg, Ca, Yb, X = Sb, Bi) | Ding, Jingxuan; Lanigan-Atkins, Tyson; Calderon Cueva, Mario; Zevalkink, Alexandra; Delaire, Olivier | Combined with simulations, we highlight the importance of a specific soft Mg-X chemical bond that suppresses phonon group velocities and drastically enlarges the scattering phase-space, enabling the threefold suppression in thermal conductivity. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

453 | Thermoelectric properties of n-type PbTe driven near soft-mode phase transition via lattice expansion | Cao, Jiang; Querales-Flores, Jose; Dangic, Dorde; Fahy, Stephen; Savic, Ivana | We have recently shown that soft transverse optical (TO) phonons play the key role in the high thermoelectric figure of merit (ZT) of PbTe: they strongly suppress the lattice thermal conductivity [1], but do not degrade the electronic transport properties [2]. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

454 | Phonon anharmonicity and structural transitions – neutron scattering and first-principles simulations | Delaire, Olivier | Using a combination of inelastic neutron/x-ray scattering and first-principles simulations, we investigate anharmonic effects on phonons across phase transitions. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

455 | Phonon dispersions of bcc Fe around the Curie temperature from ab initio molecular dynamics | Arteaga Muniz, Valeria; De la Rocha Galán, Adrian; Meraz, Vanessa; Khamala, Bethuel; Ravelo, Ramon; Munoz, Jorge | We performed density functional theory (DFT) molecular dynamics calculations in the Born-Oppenheimer approximation of ferromagnetic and paramagnetic bcc iron at temperatures close to the Curie temperature. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

456 | Phonons and Topology in Chiral Systems | Juneja, Rinkle; Lindsay, Lucas | Phonons and Topology in Chiral Systems | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

457 | Electronic transport properties of ZrS2 induced by electron-phonon scattering: A first principles study | Mori, Hitoshi; Ochi, Masayuki; Kuroki, Kazuhiko | In the present study, we perform DFT calculations and calculate the electronic transport properties by considering the electron-phonon scattering effect using the EPW code [2]. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

458 | Theoretical Spectroscopy of 2D Materials: Exciton-phonon coupling in resonant Raman and in luminescence spectroscopy | Wirtz, Ludger; Paleari, Fulvio; Cudazzo, Pier Luigi; Reichardt, Sven; Molina-Sanchez, Alejandro | We present our methods for the calculation of exciton-phonon coupling via a finite displacement [1] and via a diagrammatic approach [2,3], both using many-body perturbation theory. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

459 | Anharmonic Peierls model in the low electronic density limit | Nocera, Alberto; Sous, John; Feiguin, Adrian; Berciu, Mona | In this talk, we will show (numerically, using DMRG) how such phase separated state is affected by the inclusion of anharmonic terms in the electron-phonon interaction as well as in the phononic potential energy at the Hamiltonian level. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

460 | Optical absorption in gallium oxide | Peelaers, Hartwin; Van de Walle, Chris | We performed a detailed first-principles study of these absorption processes in Ga 2O 3 [1,2], a material with promising applications in high-power devices and UV photodetectors. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

461 | Nonequilibrium phonon distribution in current-driven nanostructures | Chen, Guanxiong; Urazhdin, Sergei | A kinetic model based on the quasi-ballistic escape approximation for the nonequilibrium phonons generated by electron scattering reproduces our main observations. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

462 | Phonon thermodynamics of rare-earth-iron Laves phases below and above the Curie temperature | Gomez, Sofia; Khamala, Bethuel; Munoz, Jorge | We investigated several thermal properties of YFe2, ErFe2 and TbFe2 in the quasiharmonic approximation via both spin-polarized and non-spin polarized density functional theory calculations and obtained phonon dispersions and phonon density of states (DOS) curves below and above the Curie temperature. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

463 | Anomalous softening of LA phonons in Clathrate Ba8Ga16Ge30 | Roy, Susmita; Parshall, Dan; Toberer, Eric; Christensen, Mogens; Reznik, Dmitry | Analysis of the data using the Phonon Explorer software revealed that slope of the longitudinal acoustic branch along the [h 0 0] direction is anomalously reduced and close to that of the transverse acoustic mode, which will decrease the sound velocity and, as a consequence, reduce the thermal conductivity. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

464 | Revisiting the chiral charge-density wave in TiSe2 | Wickramaratne, Darshana; Schaller, Richard; Wiederrecht, Gary; Karapetrov, Goran; Mazin, Igor | We show the nonthermal melting of the CDW phase can be understood by accounting for the impact of an elevated electronic temperature on the atomic atomic structure of the CDW. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

465 | Electronic noise of warm electrons in semiconductors from first-principles | Choi, Alexander; Cheng, Peishi; Minnich, Austin | Here, we report a first-principles theory of electronic noise for warm electrons in semiconductors. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

466 | Ab-initio electronic noise of warm electrons in n-type silicon | Hatanpaa, Benjamin; Choi, Alexander; Cheng, Peishi; Minnich, Austin | Here, we report an ab-initio study of AC transport and fluctuational properties of warm electrons in n-type silicon, using a recently developed numerical approach (arXiv:2009.11395). | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

467 | Electron-phonon interactions in transition metal oxides in the framework of DFT+U | Park, Jinsoo; Zhou, Jin-Jian; Timrov, Iurii; Floris, Andrea; Cococcioni, Matteo; Marzari, Nicola; Bernardi, Marco | Here we develop calculations of e-ph interactions within the framework of Hubbard-corrected density functional perturbation theory (so-called DFPT+U), which can describe the linear response of TMOs and provide an improved treatment of electron self-interactions. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

468 | Ultrafast control of material optical properties via the infrared-resonant Raman effect | Khalsa, Guru; Benedek, Nicole; Moses, Jeffrey | We show that when infrared-active phonons are resonantly excited, the Raman effect may be dominated by direct changes to the lattice polarizability induced by Raman phonons. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

469 | Recent technical developments in the EPW code | Lee, Hyungjun; Poncé, Samuel; Margine, Elena; Giustino, Feliciano | In this talk, we outline the recent technical developments in EPW. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

470 | Finite temperature electronic properties of diamond-like carbon materials | Kundu, Arpan; Govoni, Marco; Ceriotti, Michele; Gygi, Francois; Galli, Giulia | We present an approach to compute electron-phonon coupling where the electronic structure is treated from first principles, e.g. at the DFT level of theory, and nuclear quantum effects are incorporated using either path-integral molecular dynamics or molecular dynamics with a quantum thermostat [1]. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

471 | Gauge invariance of heat and charge transport coefficients | Baroni, Stefano | In this talk I will review these concepts and report on some key applications of them to liquids and glasses. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

472 | Remote free-carrier screening to boost the mobility of Fröhlich-limited 2D semiconductors | Sohier, Thibault; Gibertini, Marco; Verstraete, Matthieu | To obtain the screened interaction we develop a novel approach to combine the electrostatic response of any heterostructure, based on the response of the individual layers computed within density-functional perturbation theory. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

473 | Superconductivity in La2Ni2In | Maiwald, Jannis; Mazin, Igor; Gurevich, Alexander; Aronson, Meigan | In this talk we will report 1 on the physical properties of single crystaline La 2Ni 2In. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

474 | Thermodynamics of the Invar Transition: Phonons vs. Magnetism | Haegeli Lohaus, Stefan; Guzman, Pedro; Bernal, Camille; Shen, Guoyin; Alp, Esen Ercan; Fultz, Brent | We revisit the classic Fe-Ni invar system (Fe64Ni36) to explore the underlying interactions between phonons and magnetism. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

475 | Energy dissipation mechanisms during the formation of charged defect centers | Yuan, Shuaishuai; Bevan, Kirk | In this work, we theoretically study the lattice relaxation process associated with charged defect formation in a model halide. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

476 | High field transport and hot electron noise in GaAs from first principles | Cheng, Peishi; Choi, Alexander; Minnich, Austin | Here, we report a first-principles approach to compute the spectral noise power of a hot electron gas with no adjustable parameters. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

477 | Phonon RIXS theory for a mobile electron | Bieniasz, Krzysztof; Johnston, Steven; Berciu, Mona | We apply the Momentum Average (MA) Green’s function technique to the problem of phonon RIXS calculations, in order to improve on the widely utilized treatment derived from a localised electron theory, while avoiding the finite size issues inherent in exact diagonalization. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

478 | Phonon frequencies from path integral quantum correlators in strongly anharmonic systems | Morresi, Tommaso; Vuilleumier, Rodolphe; Casula, Michele | In this work we propose a zero-time Kubo-correlator, built upon path integral Molecular Dynamics trajectories, which yields very accurate anharmonic renormalizations of phonon frequencies. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

479 | FDPML study of phonon scattering and localization in 2D nanoparticulates. | Chowdhury, Ongira; Feser, Joseph | In this talk, we will show progress towards understanding scattering from composites with randomly distributed embedded nanoparticles over a wide range of volume fractions. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

480 | Simulation method for thermoelectric transport in complex bandstructure bipolar materials | Graziosi, Patrizio; Neophytou, Neophytos | We present a computational method to compute the transport coefficients in bipolar complex bandstructure materials. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

481 | Oxidation states, Thouless’ pumps, and nontrivial transport in nonstoichiometric electrolytes | Pegolo, Paolo; Grasselli, Federico; Baroni, Stefano | We show that the topological requirements that allow these conditions to be broken are the same that would determine a Thouless’ pump mechanism if the system were subject to a suitably defined time-periodic Hamiltonian. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

482 | Ultrafast Photoinduced Structural Phase Transition in Strained Ca2RuO4 | LNU, Anita; Gorobtsov, Oleg; Nair, Hari; Schreiber, Nathaniel; Ruf, Jacob P; Shen, Kyle; Schlom, Darrell; Singer, Andrej | Here, we have studied the metal-insulator transition (MIT) of a strained Ca 2RuO 4 thin film. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

483 | Orbital hybridization and Negative Gruneisen parameters of bcc-based intermetallic FeTi at high pressure | Khamala, Bethuel; Munoz, Jorge | In this talk, we show experimental measurements of the phonon density-of-states curves performed via nuclear-resonant inelastic x-ray scattering in a diamond-anvil cell (DAC) at pressures up to 55 GPa and x-ray diffraction also in a DAC at pressures up to 25 GPa that are consistent with the volume range of the calculated negative Gruneisen parameters, as well as an analysis of the calculated force constants, frozen-phonons, charge densities, and band structures that preliminarily point towards orbital hybridization as the origin of the observed negative Gruneisen parameters. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

484 | Quantifying Uncertainty in First-Principles Predictions of Molecular Vibrational Frequencies, Phonon Properties, and Thermal Conductivity | McGaughey, Alan; Parks, Holden; Kim, Hyun-Young; Viswanthan, Venkat | We present a robust method for quantifying the uncertainty in molecular vibrational frequencies, phonon properties, and thermal conductivities predicted from density functional theory calculations using the BEEF-vdW exchange-correlation (XC) functional. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

485 | Electron-phonon drag enhancement of transport properties from fully coupled ab initio Boltzmann formalism | Protik, Nakib; Kozinsky, Boris | We present a combined and self-consistent treatment of electron and phonon transport by performing ab initio calculations of the fully coupled Boltzmann transport equations of the two carriers. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

486 | CDW phases of rare-earth Tritellurides from first principles | Denchfield, Adam; Park, Hyowon; Littlewood, Peter | In this work, we perform the Fermi surface, the charge susceptibility, and phonon calculations in RTe3 based on DFT and DFPT methods. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

487 | Phonon linewidths as measures of anharmonicity in different materials | Saunders, Claire; Fultz, Brent | We report a comparative analysis of experimental phonon linewidths from literature and our own inelastic neutron scattering results for Si, NaBr, FeGe 2, and Cu 2O. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

488 | Longitudinal and Transverse Dispersion in Liquids from Elementary Excitations | Fullmer, Alexander; Raj, Anant; Eapen, Jacob | In this work, we extend our recent methodology of using elementary waves that can unambiguously identify phonons along a specified wavevector in an atomistic system to an aperiodic liquid system. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

489 | Improvements to the Frequency Domain Perfectly Matched Layer (FDPML) method for fast and large scale phonon transport simulation in nanostructures | Feser, Joseph; Kakodkar, Rohit | We describe two improvements that now allow for larger computational domain sizes with reduced solution time (1) we describe an MPI approach that is scalable in both memory and time, allowing the method to be used for extremely large simulation domains, for which we show the example of composites with embedded nanoparticles as a useful application case. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

490 | State-of-the-Art Matrix-Product-State Methods for Lattice Models with Large Local Hilbert Spaces and Without Number Conservation | Stolpp, Jan; Koehler, Thomas; Manmana, Salvatore; Jeckelmann, Eric; Heidrich-Meisner, Fabian; Paeckel, Sebastian | Here, we describe and compare three state-of-the-art MPS methods each of which exploits a different approach to tackle the computational complexity. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

491 | First principles simulations of phonon-assisted indirect optical properties of common SiC polytypes | Zhang, Xiao; Kioupakis, Emmanouil | In our study, we apply density functional perturbation theory and maximally localized Wannier functions to evaluate and interpolate the electron-phonon coupling matrix elements in order to investigate phonon-assisted optical absorption in five common SiC polytypes. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

492 | Quasi-harmonic temperature dependent elastic constants from first principles | Malica, Cristiano; Dal Corso, Andrea | We present our implementation of the temperature dependent elastic constants (EC) in the thermo_pw software, a driver of the Quantum ESPRESSO routines for the calculation of material properties. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

493 | Lattice dynamics of body-centered cubic Zr and FeTi from scratch | De la Rocha Galán, Adrian; Meraz, Vanessa; Garcia, Armando; Khamala, Bethuel; Tang, Yu-Hang; De Jong, Wibe; Munoz, Jorge | Lattice dynamics of body-centered cubic Zr and FeTi from scratch | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

494 | Spin-lattice coupling in the classical invar alloy from first principles | Heine, Matthew; Hellman, Olle; Broido, David | We present a method for treating magnetic systems and use it to investigate the anomalously low thermal expansion of the classical Invar alloy, Fe 0.65Ni 0.35. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

495 | Search for high thermal conductivity materials among boron/carbon/nitrogen compounds | Li, Chunhua; Heine, Matthew; Broido, David | Motivated by these findings, we present results of a first principles-based computational search for high thermal conductivity among several hundred compounds composed of combinations of B, C, and N. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

496 | Implementation, validation and applications of electron-phonon calculations to large systems | Yang, Han; Govoni, Marco; Galli, Giulia | We generalize to extended systems a method recently developed [1] to carry out electron-phonon calculations, in which the dielectric matrix is represented in terms of dielectric eigenpotentials [2]. | Session 28: Electrons, Phonons, Electron-Phonon Scattering, and Phononics |

497 | Neural Network Ab-initio Molecular Dynamics (NNAIMD) for Water and Covalent Glasses | Nomura, Ken-ichi; Baradwaj, Nitish; Fukushima, Shogo; Kalia, Rajiv; Krishnamoorthy, Aravind; Mishra, Ankit; Nakano, Aiichiro; Rajak, Pankaj; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya | In this talk, I will discuss our recent progress and applications to water and medium range order in covalent glasses systems. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

498 | Tensor-Field Molecular Dynamics – A Highly Accurate and Data-Efficient Interatomic Potential from SE(3)-equivariant Graph Neural Networks | Batzner, Simon; Smidt, Tess; Sun, Lixin; Mailoa, Jonathan; Kornbluth, Mordechai; Kozinsky, Boris | We present Tensor-Field Molecular Dynamics (TFMD), a novel Deep Learning Interatomic Potential for accelerating Molecular Dynamics simulations. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

499 | Thermodynamic properties by on-the-fly machine-learned interatomic potentials: thermal transport and phase transitions of zirconia | Verdi, Carla; Karsai, Ferenc; Jinnouchi, Ryosuke; Kresse, Georg | Here we employ a recently developed on-the-fly learning technique based on molecular dynamics and Bayesian regression [1] in order to generate an interatomic potential capable to describe the thermodynamic properties of the prototypical transition metal oxide ZrO 2. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

500 | Neural network molecular dynamics of ferroelectric domain boundary | Aditya, Anikeya; Nomura, Ken-ichi; Linker, Thomas; Kalia, Rajiv; Krishnamoorthy, Aravind; Nakano, Aiichiro; Shimamura, Kohei; Shimojo, Fuyuki; Tiwari, Subodh; Vashishta, Priya | In this study, I will discuss the development of NNAIMD force field to study PTO crystal, along with simulation results on complex DW dynamics using it. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

501 | Accurate and Efficient ML Force Fields for Hundreds of Atoms | Chmiela, Stefan; Vassilev Galindo, Valentin; Sauceda, Huziel; Muller, Klaus-Robert; Tkatchenko, Alexandre | To overcome this limitation, we develop an efficient iterative, parameter-free solver to train symmetric gradient domain machine learning (sGDML) [Chmiela et al., 2018] potentials for systems with several hundred atoms. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

502 | A Fourth-Generation High-Dimensional Neural Network Potential with Accurate Electrostatics Including Non-local Charge Transfer | Finkler, Jonas; Ko, Tsz; Goedecker, Stefan A; Behler, Jorg | The methods significantly improved description of the potential energy surface substantially extends the applicability of modern machine learning potentials. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

503 | BIGDML: Efficient Gradient-Domain Machine Learning Force Fields for Materials | Sauceda, Huziel; Gálvez-González, Luis; Chmiela, Stefan; Paz-Borbón, Lauro; Muller, Klaus-Robert; Tkatchenko, Alexandre | Here we introduce Bravais-Inspired GDML[1,2] (BIGDML) model, with which we are able to construct meV-accurate force fields for materials using a training set with just 10-100 geometries. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

504 | The effects of different exchange and correlation functionals on Neural Networks for water | Pedroza, Luana; Torres, Alberto; Rocha, Alexandre | In this work we obtain neural-network-trained force fields that are accurate at the level of Density Functional Theory (DFT). | Session 29: Emerging Trends in MD Simulations and Machine Learning |

505 | Quantum parallel algorithm for the thermal canonical ensemble | Iitaka, Toshiaki | In this talk, I propose an algorithm ( https://arxiv.org/abs/2006.14459 ) that is embarrassingly parallel and expected to work extremely efficient on massive parallel classical supercomputers such as Fugaku, where tensor network representation [1] is introduced as the solution of the first difficulty, and quantum parallelization of METTS algorithm [2] using random state method [3] is introduced as the solution of the second difficulty. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

506 | An adaptive-mesh, GPU-accelerated, and optimally error-controlled special relativistic hydrodynamics code | Tseng, Po-Hsun; Schive, Hsi-Yu; Chiueh, Tzihong | An adaptive-mesh, GPU-accelerated, and optimally error-controlled special relativistic hydrodynamics code | Session 29: Emerging Trends in MD Simulations and Machine Learning |

507 | A Numerical Code for Automated Calculation of Coarse-Grained Potentials using the Iterative Boltzmann Inversion (IBI) Method | Johnson, Lilian; Hoang, T.; Phelan, Frederick | We report here on a software code which automates the development of coarse-grained potentials using IBI. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

508 | Differentiable Molecular Simulations | Wang, Wujie; Axelrod, Simon; Gomez-Bombarelli, Rafael | The applications we present including solving inverse structure elucidation problem from experimental observation and parameterizing control protocols for non-equilibrium chemical dynamics. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

509 | Machine learning dielectric constant of water in a large pressure-temperature range | RUI, HOU; YUHUI, QUAN; Pan, Ding | Here, we built a neural network dipole model, which can be combined with molecular dynamics to compute P-T dependent dielectric properties of water as accurately as first-principles methods but much more efficiently. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

510 | Backmapping of Equilibrated Condensed-Phase Molecular Structures with Generative Adversarial Networks | Stieffenhofer, Marc; Wand, Michael; Bereau, Tristan | In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

511 | Frequency dependence of W made simple using a multi-pole approximation | Leon Valido, Dario; Cardoso, Claudia; Varsano, Daniele; Molinari, Elisa; Ferretti, Andrea | In this work we explore a multi-pole approach for getting an effective representation of W. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

512 | Learning electron densities in condensed-phase space | Lewis, Alan; Grisafi, Andrea; Ceriotti, Michele; Rossi, Mariana | In this work, we present a model that is able to learn and predict the electronic density of diverse materials, ranging from liquids to solid semiconductors and metals. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

513 | Biased, efficient sampling of polymer conformations using Brownian bridges | Narsimhan, Vivek; WANG, Shiyan; Ramkrishna, Doraiswami | In this talk, we introduce a mathematical concept known as a Brownian bridge, and describe how it can be utilized in many areas of polymer physics. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

514 | Flexible Molecules Need More Flexible Machine Learning Force Fields | Vassilev Galindo, Valentin; Cordeiro Fonseca, Grgory; Poltavskyi, Igor; Tkatchenko, Alexandre | To resolve this, we propose moving from learning the entire PES within a single ML model to the employment of local models that are combined into a global force field. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

515 | Network structure of non-equilibrium quantum transport models. | Poteshman, Abigail; Bassett, Lee; Bassett, Danielle | In this work, we construct networks representing the energy landscape of non-equilibrium transport through quantum antidots—an example of an open, many-body quantum system—corresponding to two distinct models of internal quantum states: a single-particle, non-interacting model and a mean-field model including interactions. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

516 | Two-tier machine learning acceleration of molecular dynamics with enhanced sampling: surface reactions and restructuring on metal catalysts | Sun, Lixin; Batzner, Simon; Che, Wei; Lim, Jin Soo; Xie, Yu; Torrisi, Steven; Vandermause, Jonathan; Kozinsky, Boris | To solve this problem, we introduce a two-tier machine learning approach to accelerate MD simulations. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

517 | Generalization of SNAP to arbitrary machine-learning interatomic potentials in LAMMPS | Thompson, Aidan | I will discuss the underlying algorithms and describe some interesting applications. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

518 | Quantum Dynamics Made Fast: Achieving Linear Time-Scaling for Nonequilibrium Green Functions | Schlünzen, Niclas; Joost, Jan-Philip; Bonitz, Michael | Among others, the nonequilibrium Green functions (NEGF) method has proven to be a powerful tool to reliably predict the quantum dynamics, without being limited to 1D or spatially homogeneous systems. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

519 | Modeling the Dynamics of Complex Energy Materials with Machine Learning | Artrith, Nongnuch | Here, I will give an overview of recent methodological advancements of ML potentials based on artificial neural networks (ANNs) [1-5] and applications of the method to challenging materials classes including metal and oxide nanoparticles and amorphous phases. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

520 | Accurate many-body repulsive potentials for density-functional tight binding from deep tensor neural networks | Medrano Sandonas, Leonardo; Stoehr, Martin; Tkatchenko, Alexandre | Hence, we combine DFTB with deep tensor neural networks (DTNN) to maximize the strengths of both approaches. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

521 | Improving Molecular Force Fields Across Configurational Space by Combining Supervised and Unsupervised Machine Learning | Cordeiro Fonseca, Grgory; Poltavskyi, Igor; Vassilev Galindo, Valentin; Tkatchenko, Alexandre | To bypass this issue, we combine unsupervised and supervised ML methods: (I) we cluster CS into subregions similar in terms of geometry and energetics, (II) we iteratively test a MLFF model on each subregion and expand the training set to flatten the prediction accuracy across CS. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

522 | Central Moment Lattice Boltzmann Schemes with Fokker-Planck Guided Collision for Simulation of Multiphase Flows with Surfactant Effects and Turbulence | Schupbach, William; Premnath, Kannan | We present central moment lattice Boltzmann (LB) schemes, whose collision steps are represented by a novel Fokker-Planck (FP) kinetic model, for computations of multiphase hydrodynamics, interface tracking and surfactant evolution. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

523 | Machine learning assisted interatomic and electronic structure models for molecular simulation | Zhang, Linfeng | We introduce a machine learning (ML)-based framework for building interatomic and electronic structure models following two general principles: 1) ML-based models should respect important physical constraints in a faithful and adaptive way; 2) to build truly reliable models, efficient algorithms are needed to explore relevant physical space and construct optimal training data sets. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

524 | WannierBerri code: High performance Wannier interpolation of Berry curvature and related quantities. | Liu, Xiaoxiong; Ghim, Minsu; Lenggenhager, Patrick; Jiménez Herrera, Miguel Ángel; Robredo, Iñigo; Ryoo, Ji Hoon; Lihm, Jae-Mo; Park, Cheol-Hwan; Souza, Ivo; Tsirkin, Stepan | We present WannierBerri (WB) [1] – a new Python code for Wannier interpolation. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

525 | Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carloand Phaseless Auxiliary-Field Quantum Monte Carlo in Solids | Benali, Anouar; Malone, Fionn; Morales, Miguel; Caffarel, Michel; Kent, Paul; Shulenburger, Luke | In this work we assess the feasibility of determining exact total energies for solid state Hamiltonians by studying primitive cells of four representative materials, Al, LiF and Carbon-diamond. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

526 | Prospects and Scaling Properties of Quantum Monte Carlo Forces for Heavier Ions | Tiihonen, Juha; Clay, Raymond; Krogel, Jaron | Here we give an outlook of continuum variational Monte Carlo and diffusion Monte Carlo forces in applications including heavier than usual elements, such as third row transition metals which require the use of pseudopotentials. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

527 | Entanglement transitions as a probe of quasiparticles and quantum thermalization | Lu, Tsung-Cheng; Grover, Tarun | We introduce a diagnostic for quantum thermalization based on mixed-state entanglement. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

528 | MuST: A high performance ab initio framework for the study of disordered structures | Wang, Yang; Eisenbach, Markus; Liu, Xianglin; Karabin, Mariia; Ghosh, Swarnava; Terletska, Hanna; Mondal, Wasim; Tam, Ka-Ming; Zhang, Yi; Chioncel, Liviu; Raghuraman, Vishnu; Widom, Michael; Tian, Fuyang | In this presentation, I will introduce MuST, an open source package designed for enabling first principles investigation of disordered materials. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

529 | A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe and GaSe1-xSx alloys | Wines, Daniel; Saritas, Kayahan; Ataca, Can | We aim to present a terminal theoretical benchmark for pristine monolayer GaSe and alloys, which will aid in the further study of 2D PTMCs and alloys using DMC methods. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

530 | Ensemble Green’s function theory for interacting electrons with degenerate ground states | Linnér, Erik; Aryasetiawan, Ferdi | Rev. B 100, 235106 (2019)] we propose an ensemble Green’s function formalism, based on the von Neumann density matrix approach, for treating the one-electron excitation spectra of a degenerate electronic system. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

531 | Boost all-electron full-potential DFT calculation with the domain specific SIRIUS library. | Zhang, Long; Trickey, Samuel; Cheng, H-P. | We introduce the EXCITING-PLUS(EP) full potential linearized augmented plane wave (FP-LAPW) code interfaced with domain specific SIRIUS library. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

532 | Simulation of Quantum Spin-Liquid Phases with Spectral Methods | Brito, Francisco; Ferreira, Aires | In this work, we combine accurate Chebyshev polynomial expansions [1-3] and thermal pure quantum states (TPQ) [4] to simulate quantum spin models with highly entangled ground states. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

533 | Excited states in variational Monte Carlo using a penalty method | Pathak, Shivesh; Busemeyer, Brian; Rodrigues, Jo?o; Wagner, Lucas | We present an algorithm based on orthogonalization to the ground state that resolves these difficulties in the limit as the wave function parameterization becomes complete. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

534 | Quantum Many-body Eigensolvers with Entanglement Renormalization | Khan, Abid; Yu, Xiongjie; Clark, Bryan; Pekker, David | We provide an approximate algorithm for computing eigenstates of Hamiltonians with hundreds of sites. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

535 | Permutation Matrix Representation Quantum Monte Carlo | Gupta, Lalit; Albash, Tameem; Hen, Itay | We present a quantum Monte Carlo algorithm for the simulation of general quantum and classical many-body models within a single unifying framework. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

536 | Multi-Task Reinforcement Learning for Autonomous Material Design | Rajak, Pankaj | In this talk, I will discuss our recent work on multi-task reinforcement learning (RL) for automated material-discovery with target properties and predictive synthesis of quantum materials. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

537 | Fast Bayesian Force Fields from Active Learning: Application to 2D Material and Substrates | Xie, Yu; Vandermause, Jonathan; Sun, Lixin; Cepellotti, Andrea; Kozinsky, Boris | We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

538 | Efficient construction of training datasets based on random sampling and structural optimization | Choi, Youngjae; Jhi, Seung-Hoon | We develop a scheme named randomized atomic-system generator (RAG) to produce the training sets that widely cover the potential energy surface by combining the random sampling and structural optimization. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

539 | Data-Driven Interatomic Potentials for Molten Salts | Tovey, Samuel; Holm, Christian | In our work, we have developed an interatomic potential for molten NaCl using Gaussian process regression. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

540 | Design of novel polymer-metal interfaces using first principles-informed artificial intelligence techniques | MA, RURU; Linker, Thomas; Yang, Liqiu; Mishra, Ankit; Kamal, Deepak; Wang, Yifei; Nomura, Ken-ichi; Shimojo, Fuyuki; Nakano, Aiichiro; Kalia, Rajiv; Vashishta, Priya | In this work, we investigate how Aluminum and Boron-Nitride coating affects the charge injection barrier and hot carrier dynamics in various polymer systems. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

541 | Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo | Chen, Siyuan; Motta, Mario; Ma, Fengjie; Zhang, Shiwei | We present accurate electronic densities and ionic forces in solids. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

542 | A Potential Improvement for Electrostatic Interactions: Constructing A Fluctuating Charge Model for Nucleic Acids | Myers, Christopher; Chen, Alan | As such, we will present our approach to augmenting AMBER based force fields for nucleic acids with the ability to account for polarization. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

543 | Transfer learning of neural network potentials for reactive chemistry | Hu, Quin; Goodpaster, Jason | In this study, we are developing a method to train a neural network potential with high-level wavefunction theory on targeted system of interest that are able to describe bond breaking. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

544 | Multi-task and Uncertainty Prediction of Polymer Properties with Graph Network | Mishra, Ankit; Rajak, Pankaj; Ramprasad, Rampi; Nakano, Aiichiro; Kalia, Rajiv; Vashishta, Priya | Here, we propose a graph-based Bayesian multi-task learning model to inherently capture the relation between multiple properties for a given polymer candidate. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

545 | Efficient construction of linear models in materials modeling and applications to force constant expansions | Fransson, Erik; Eriksson, Fredrik; Erhart, Paul | In this presentation, we analyze the efficacy and efficiency of several state-of-the-art regression and feature selection methods in the context of FC extraction and the prediction of different thermodynamic properties. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

546 | A Molecular-Dynamicist Walks into an Error Bar: Rigorously Quantifying Uncertainties in Simulations of Transport under Confinement | Wang, Gerald; Li, Yuanhao | In this talk, we highlight this principle in the context of a deceptively straightforward problem, namely, computing the diffusion coefficient of a fluid under nanoscale confinement. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

547 | Applying Neural Networks and Gaussian Process Regression to the Transition Structure Factor | Weiler, Laura; Mihm, Tina; Shepherd, James | We explore two machine learning algorithms for analyzing the transition structure factor based on coupled cluster doubles calculations on the uniform electron gas. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

548 | Maxwell + Polarizable MD multi-scale simulation for vibrational spectroscopy | Yamada, Atsushi | We present a novel computational scheme of classical molecular simulation that is unified with Maxwell’s equations based on a multi-scale model to describe the coupled dynamics of light electromagnetic waves and molecules in crystalline solids [1]. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

549 | The Self Learning Kinetic Monte Carlo (SLKMC) method augmented with data analytics for adatom-island diffusion on surfaces | Rahman, Talat | In this talk, I will present results for the diffusion kinetics of two dimensional adatoms islands in two types of systems: homoepitaxial and heteroepitaxial. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

550 | Multiscale reweighted stochastic embedding (MRSE): Deep learning of collective variables for enhanced sampling | Rydzewski, Jakub; Valsson, Omar | We present a new machine learning method called multiscale reweighted stochastic embedding (MRSE) [1] for automatically constructing collective variables (CVs) to represent and drive the sampling of free energy landscapes in enhanced sampling simulations. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

551 | Finite Electron Temperature Density Functional Theory and Neural Network Molecular Dynamics study of Sub Pico-Second Optical Control of Ferroelectric Domains in PbTiO3 based Nanostructuress | Linker, Thomas; Kalia, Rajiv; Nakano, Aiichiro; Nomura, Ken-ichi; Shimojo, Fuyuki; Vashishta, Priya | To study large polar domains common in PbTiO 3 based nanostructures we developed a neural-network force-field model based on ground state DFT and FT-DFT training data. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

552 | A unified Bayesian approach to learning many-body potentials | Vandermause, Jonathan; Kozinsky, Boris | In this talk, we present Bayesian force fields that unite three frameworks—the Atomic Cluster Expansion (ACE), Gaussian Approximation Potentials (GAP), and Spectral Neighbor Analysis Potentials (SNAP)—opening the door to scalable, uncertainty-aware molecular dynamics simulations of complex materials. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

553 | Optimizing Free Energy Estimation with Machine Learning | Wirnsberger, Peter; Ballard, Andrew; Papamakarios, George; Abercrombie, Stuart; Racanière, Sébastien; Pritzel, Alexander; Jimenez Rezende, Danilo; Blundell, Charles | Optimizing Free Energy Estimation with Machine Learning | Session 29: Emerging Trends in MD Simulations and Machine Learning |

554 | Insights on Bimetallic Surface Dynamics via Automatically Trained Gaussian Process Machine Learning Potentials | Torrisi, Steven; Lim, Jin Soo; Sun, Lixin; Xie, Yu; Vandermause, Jonathan; Kozinsky, Boris | Machine learning force field models enable the study of long time scale molecular dynamics for large systems, but generating and selecting training data used to fit these models is a tedious and challenging task. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

555 | Quantum Monte Carlo of cohesion and excitations in diamond Si: benchmarks | Annaberdiyev, Abdulgani; Wang, Guangming; Mitas, Lubos | We present a study of Si bulk in diamond structure by fixed-node (FN) QMC since systems with Si tend to exhibit some of the smallest FN errors. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

556 | Dynamically consistent coarse-grained models of chemically specific polymer melts via friction parameterization | Johnson, Lilian; Phelan, Frederick | Here, we aim to develop a chemically specific, thermodynamically consistent, and dynamically correct model by combining a conservative potential and a dissipative potential. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

557 | Exploring, fitting, and characterizing the configuration space of materials with multiscale universal descriptors | Bernstein, Noam; Stenczel, Tamas; Csanyi, Gabor | We present heuristics for a universal set of multiscale Smooth Overlap of Atomic Positions (SOAP) descriptors. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

558 | Investigation of global charge distributions for constructing non-local machine learning potentials | Ko, Tsz Wai; Finkler, Jonas; Goedecker, Stefan A; Behler, Jorg | Here we use fourth-generation high-dimensional neural network potentials [3] to illustrate the role of non-local effects and suggest possible improvements for current state-of-the-art MLPs. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

559 | Optimization of the diffusion Monte Carlo nodal surface | McFarland, John; Manousakis, Efstratios | The work presented here explores a novel method that optimizes the location nodal surface from the walker distribution of DMC. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

560 | Orbital optimization in quantum Monte Carlo applied on solids | Luo, Ye | Thus, we enable orbital optimization schemes like rotating an extended set of orbitals and further directly optimizing orbital shapes with much more challenging amount of paramters. | Session 29: Emerging Trends in MD Simulations and Machine Learning |

561 | Optical properties of quantum defects from first-principles calculations | Alkauskas, Audrius | In this talk I will review several recent advances regarding the study of optical properties of defects with a special focus on quantum defects [1]: (i) the calculation of luminescence and absorption lineshapes [2], including the recently developed practical methodology to treat the multi-mode dynamical Jahn-Teller effect; (ii) radiative capture rates [3]; (iii) absolute photoionization cross-sections. | Session 30: First-Principles Approaches for Quantum Defects |

562 | Quantum Defects and Recombination in Two Dimensions | Ping, Yuan | When applying first-principles computational techniques to quantum defects in two-dimensional (2D) systems, care needs to be taken in handling the Coulomb interactions with the reduced dimensionality and stronger many-body interaction. | Session 30: First-Principles Approaches for Quantum Defects |

563 | Boron Dangling Bonds as Single Photon Emitters in Hexagonal Boron Nitride | Turiansky, Mark | In this work, we employ hybrid density functional theory to demonstrate that the properties of boron dangling bonds are consistent with the experimental reports. | Session 30: First-Principles Approaches for Quantum Defects |

564 | Spin Dynamics of Single Quantum Defects | Flatté, Michael | Spin-polarized scanning tunneling probes could reveal therefore the micro-eV exchange energies we have predicted between spin centers separated by up to 2 nm[2]. | Session 30: First-Principles Approaches for Quantum Defects |

565 | Electronic structure and coherence properties of spin defects in two-and three-dimensional semiconductors from first principles | Galli, Giulia | In particular we present results for defects in SiC, and MoS 2. | Session 30: First-Principles Approaches for Quantum Defects |

566 | Ab Initio Quantum Dynamics in Nanoscale Materials | Prezhdo, Oleg | The talk will describe the basics of the simulation methodology and will discuss several recent applications, such as metal halide perovskites, metallic and semiconducting quantum dots, and transition metal dichalcogenides, among the broad variety of systems studied in our group. | Session 31: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |

567 | The impact of point defects and temperature on the excitonic properties of monolayer germanium selenide | Huang, Tianlun; Sharifzadeh, Sahar | We utilize first-principles density functional theory and many-body perturbation theory to study the optoelectronic properties of monolayer germanium selenide (GeSe), emphasizing the role of point defects and electron-phonon interactions; two phenomena that will be present in and can dominate the properties of real materials. | Session 31: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |

568 | The Spin-Flip Bethe-Salpeter Equation approach to transition metal dimers and defects in solids | Barker, Bradford; Strubbe, David | J Chem Phys, (2014)] for the antiferromagnetic Cr 2 dimer, which demonstrates promise for the method to be applied to more complex magnetic molecules. | Session 31: First-Principles Modeling of Excited-State Phenomena in Materials: Complex Materials and Defects |

569 | Study of optical properties of CuI from first principles | Robinson, Brian; Schleife, Andre | In this study, we used first-principles simulations to explore the optical properties of CuI. | |

570 | First-principles Studies of Tl activated Scintillator Phosphor Materials: Towards an understanding of the Scintillation mechanism | Canning, Andrew; Del Ben, Mauro; Srivastava, Shivani; Glodo, Jaroslaw | We have performed first-principles studies based on GGA, hybrid functionals and the GW/BSE method in tandem with experiments to understand the scintillation mechanism in these materials and how it could be improved by co-doping. | |

571 | An energetics perspective on why there are so few triplet–triplet annihilation emitters | Wang, Xiaopeng; Tom, Rithwik; Liu, Xingyu; congreve, Daniel; Marom, Noa | Using many-body perturbation theory in the GW approximation and the Bethe-Salpeter equation, we calculate the energy release in both the singlet and triplet pathways for 59 chromophores of different chemical families. | |

572 | Optical properties of qubits from many-body perturbation theory: the boron vacancy in 2D hBN | Libbi, Francesco; Melo, Pedro; Zanolli, Zeila; Verstraete, Matthieu; Marzari, Nicola | In this work, we use non-equilibrium Green’s functions to study the absorption and emission of negatively-charged boron vacancies in 2D hexagonal boron nitride, which currently stands out among defect centers in 2D materials for its promise for quantum information and quantum sensing applications [1,2]. | |

573 | Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors | Liu, Xingyu; Tom, Rithwik; Gao, Siyu; Marom, Noa | We consider multiple descriptors to assess several zethrene derivatives as candidate SF materials. | |

574 | Time-dependent density functional theory study of nitrogen-vacancy centers in diamond under particle irradiation | Pereira Dos Santos, Tatiane; Schleife, Andre | To this end, using time-dependent ab-initio calculations, we perform accurate nonadiabatic dynamical simulations of ion and electron projectiles propagating near NV centers in diamond and estimate the electronic stopping and occupation number under the projectile impact at femtosecond time-scales to profile the radiation damage-induced excitations. | |

575 | Electronic structure of (organic)-inorganic metal halide perovskites: the dilemma of choosing the right functional | Vona, Cecilia; Nabok, Dmitrii; Draxl, Claudia | To this extent, we investigate several approaches within density functional theory (DFT) and many-body perturbation theory (MBPT), taking into account SOC effects. | |

576 | Radiation-induced effects in solar cells for future space missions: a combined Monte Carlo and ab-initio study of proton impact, electronic stopping and threshold displacement energy | Da Pieve, Fabiana; Koval, Natalia; Muñoz-Santiburcio, Daniel; Teunissen, Jos; Artacho, Emilio | Here, after analyzing the energies of protons passing through triple-junction solar cells in a realistic space scenario via Monte Carlo particle transport, we present an ab-initio study on a) the real time dynamics of the electronic stopping for protons passing through the thre layers of the cell [2]; b) the sensitivity of the minimum energy to create a stable defect to electronic excitations. | |

577 | Engineering Optical Excitations of 2D materials with Defects and Molecules | Wang, Dan; Qiu, Diana | Two-dimensional (2D) materials are the subject of significant ongoing research for exploring exciton physics and device applications. | |

578 | Spin-wave dispersion of Co2Mn1-xFexSi based on the quasi-particle self-consistent GW calculation | Okumura, Haruki; Sato, Kazunori; Suzuki, Katsuhiro; Kotani, Takao | In this study, we calculate the electronic structure and spin-wave dispersion of Co 2Mn 1-xFe xSi ( x=0.00, 0.25, 0.50, 0.75, 1.00) within the quasi-particle self-consistent GW (QSGW) method. | |

579 | Understanding electron-mediated photon-phonon interactions from first principles | Sadasivam, Sridhar; Haldar, Anubhab; Chan, Maria; Sharifzadeh, Sahar; Darancet, Pierre | In this talk, I will discuss our recent efforts in modeling the effect of "hot" electrons on lattice dynamics using first-principles calculations. | Session 32: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |

580 | Ab initio calculation of polarons: algorithms and benchmarks | Lian, Chao; Sio, Weng Hong; Giustino, Feliciano | We developed a new approach where the polaron is expressed as a superposition of Bloch states, and the calculation of wavefunctions and energies is cast into the solution of a nonlinear system involving Kohn-Sham energies, phonon frequencies, and el-ph matrix elements from density-functional perturbation theory [PRL 122, 246403 (2019)]. | Session 32: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |

581 | First-Principles Studies of Photoluminescence of Defects in Semiconductors | Jin, Yu; Govoni, Marco; Galli, Giulia | Here we present a general strategy to compute photoluminescence (PL) spectra of point defects from first principles, as well as results for several systems, including the negatively charged nitrogen-vacancy center in diamond, the neutral divacancy in silicon carbide and the carbon-dimer substituent in hexagonal boron nitride. | Session 32: First-Principles Modeling of Excited-State Phenomena in Materials: Electron-Phonon and Photon-Phonon Interactions |

582 | First-principles study of electron, phonon, magnon dispersions and heat capacities of antiferromagnetic L10-type MnPt | Kang, Kisung; Cahill, David; Schleife, Andre | The energy dispersion and heat capacity of antiferromagnetic L 10-type MnPt provide insight into studies of other properties such as temperature-dependent magneto-optics. | |

583 | Low-Energy Polaron Spectra in the Doped Fröhlich Model | Kandolf, Nikolaus; Verdi, Carla; Giustino, Feliciano | In our study, we present analytical results for the momentum-resolved spectral function as obtained from the interacting electron Green’s function. | |

584 | Vibronic Spectra from First Principles: Capturing the Franck-Condon Effect without Born-Oppenheimer Surfaces | Lively, Kevin; Kelly, Aaron; Sato, Shunsuke; Albareda, Guillermo; Rubio, Angel | We apply this approach to a one-dimensional model for the Hydrogen molecule and with an ab initio treatment of Benzene using time-dependent density functional theory, demonstrating that this first principles approach, besides being efficient and scalable, performs well in comparison with experiment. | |

585 | First Principles Density Functional Theory Study of Polarons in Transition Metal Oxides | Sarker, Hori Pada; Huda, Muhammad | In the present work, we have studied the polaron formation in BiVO 4, one of the best metal-oxide photoanode materials for PEC H 2O splitting. | |

586 | Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials | Tong, Xiao; Bernardi, Marco | Here we show a precise approach to obtain the time-dependent populations of nonequilibrium electrons and atomic vibrations (phonons) up to tens of picoseconds, with a femtosecond time resolution. | |

587 | Ab initio ultrafast spin dynamics in solds | Xu, Junqing; Habib, Adela; Sundararaman, Ravishankar; Ping, Yuan | We present a first-principles real-time density-matrix approach [1] to simulate ultrafast spin-orbit-mediated dynamics in solids with arbitrary crystal symmetry. | |

588 | Ab initio signatures of phonon-mediated hydrodynamic transport in semimetals | Wang, Yaxian; Varnavides, Georgios; Narang, Prineha | This work offers insights into study of electron interactions through transport phenomena. | |

589 | Conditional wavefunction approach to the structure and dynamics of many-body systems | Albareda, Guillermo; Lively, Kevin; Sato, Shunsuke; Kelly, Aaron; Rubio, Angel | The interacting conditional wavefunction approach is a recently introduced method for performing quantum dynamics simulations that is multiconfigurational by construction and that is able to capture quantitative accuracy for situations where mean-field theory fails. | |

590 | Vibro-Polariton States from First Principles | Bonini, John; Flick, Johannes | In this talk we develop and apply a generalized force constant matrix approach to the study of mixed vibration-photon states of molecules within the quantum electrodynamical density functional theory framework. | |

591 | First-Principles Investigation of Thermally Activated Delayed Fluorescence Processes | Francese, Tommaso; Gygi, Francois; Galli, Giulia | We present a detailed first principle study of the NAI-DMAC compound, and we consider both the single molecule (dilute limit) and the crystal (high-packing limit). | |

592 | First-principles studies of light-matter interactions in two-dimensional structures | Yang, Li | By calculating electron-electron and electron-hole interactions, we can predict and explain important measurements. | Session 33: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |

593 | Excited-state propagation and radiative lifetimes from exciton dispersion | Refaely-Abramson, Sivan; Cohen, Galit; Novichkova, Dana; Qiu, Diana | In this work, we study exciton time propagation and its relation to material structure and dimensionality from ab initio GW-BSE-based computations. | Session 33: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |

594 | Tunable edge states of nanoribbons by density functional theory and GW approximations | Tang, Hong; Neupane, Bimal; Ruzsinszky, Adrienn | We use GW calculations to check the tunability of the band edges of MoS2 nanoribbon with various widths. | Session 33: First-Principles Modeling of Excited-State Phenomena in Materials: Low-Dimensional Materials and Organic Crystals |

595 | Effect of stacking orientation on the electronic and optical properties of polar 2D III-nitride bilayers | Sanders, Nocona; Zhang, Mingfei; Mengle, Kelsey; Qi, Liang; Kioupakis, Emmanouil | We employ density functional theory and quasiparticle corrections with the GW method, as well as the Bethe-Salpeter Equation, to derive accurate band structures, exciton binding energies, and luminescence energies. | |

596 | Exciton diffusion in organic crystals from first principles many-body perturbation theory | Haber, Jonah; Da Jornada, Felipe; Refaely-Abramson, Sivan; Antonius, Gabriel; Louie, Steven; Neaton, Jeffrey | In this talk, we present a framework, based on ab initio density functional perturbation theory and many-body perturbation theory within the GW plus Bethe-Salpeter equation approach, for computing the rate of exciton diffusion in organic crystals. | |

597 | Quasiparticle electronic structure of phthalocyanine-transition metal dichalcogenide interfaces from first-principles GW | Adeniran, Olugbenga; Liu, Zhenfei | We apply the substrate screening and dielectric embedding approaches to expedite the calculation, and examine the many-body dielectric screening at such molecule-semiconductor interfaces. | |

598 | Optical Properties of Wurtzite CdSe Nanorods from First Principles Simulations | Hernandez Alvarez, Erick; Lim, Sung Jun; Smith, Andrew; Schleife, Andre | We use DFT to compute the ground state electronic structure and simulate the optical properties of wurtzite CdSe nanowires with varying wire thickness. | |

599 | Charge-transfer excitons in atomically thin GaN quantum wells | Lee, Woncheol; Kira, Mackillo; Kioupakis, Emmanouil | We investigate the properties of spatially indirect excitons (IXs) confined in pairs of atomically thin GaN wells, separated by polar AlN barriers. | |

600 | Pyrene-Stabilized Acenes as Intermolecular Singlet Fission Candidates: Importance of Exciton Wave-Function Convergence | Liu, Xingyu; Tom, Rithwik; Wang, Xiaopeng; Schatschneider, Bohdan; Marom, Noa | We propose a criterion to define the convergence of exciton wave-functions with respect to the fine k-point grid used in the BerkeleyGW code. | |

601 | Trion induced photoluminescence and brightening of intervalley excitons in a doped MoS2 monolayer | Perebeinos, Vasili; Zhumagulov, Yaroslav; Gulevich, Dmitry; Vagov, Alexei; Faria Junior, Paulo | We report Bethe-Salpeter equation solution for the three-particle wavefunction in the basis set of model Hamiltonian for single particles. | |

602 | Quasiparticle electronic structure of 2D heterotriangulene-based covalent organic frameworks and their interfaces with Au (111) surface | FRIMPONG, JOSEPH; Liu, Zhenfei | In this work, we employ the first-principles GW approach to accurately determine the quasiparticle electronic structure of a series of 2D carbonyl bridged heterotriangulene-based covalent organic frameworks (COFs) featuring kagome lattice, with their properties ranging from a semi-metal to a wide-gap semiconductor. | |

603 | Fundamental Gap of Fluorographene by Many-Body GW and Diffusion Quantum Monte Carlo Methods | Dubecky, Matus; Karlicky, Frantisek; Minarik, Stanislav; Mitas, Lubos | We present benchmark Δ for FG from large-scale many-body GW and fixed-node diffusion Monte Carlo (FNDMC) computations. | |

604 | Stochastic many-body methods for quasiparticle excitations in realistic nanoscale systems | Vlcek, Vojtech | I will present recent developments in predicting electronic excitations using the combination of stochastic computational techniques and many-body theory. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

605 | Time-resolved exciton wave functions from time-dependent density-functional theory | Williams, Jared; Ullrich, Carsten; Tancogne-Dejean, Nicolas | We show how exciton wave functions can be obtained from TDDFT via the Kohn-Sham transition density matrix, both in the frequency-dependent linear-response regime and in real-time propagation. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

606 | Low-scaling GW calculations for molecules with benchmark accuracy | Wilhelm, Jan; Golze, Dorothea | I present a GW algorithm in a Gaussian-type basis, whose computational cost scales with N 2 to N 3. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

607 | Band structure of semiconductors and insulators from Koopmans-compliant functionals | De Gennaro, Riccardo; Colonna, Nicola; Marzari, Nicola | In this talk I will present results for some benchmark semiconductors and insulators, obtained by unfolding the electronic bands obtained with direct minimization Gamma-point-only calculations. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

608 | Going beyond the cumulant approximation systematically: Power series expansion of quasiparticle Green’s function. | Pandey, Bipul; Littlewood, Peter | In this work, we provide a method to systematically improve the quasiparticle Green’s function by using power series corrections and self consistently including the corrections within the self energy. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

609 | Improving stochastic Green’s function methods for localized states in low-dimensional heterostructures | Romanova, Mariya; Vlcek, Vojtech | We demonstrate the new hybrid approach reduces statistical errors and leads to significant savings in computational time. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

610 | Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional | Wing, Dahvyd; Ohad, Guy; Haber, Jonah; Filip, Marina; Gant, Stephen; Neaton, Jeffrey; Kronik, Leeor | Here, we present a simple and inexpensive method that achieves this by means of non-empirical optimal tuning of the parameters of a screened range-separated hybrid functional. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

611 | Averaged cluster approach to including chemical short-range order in KKR-CPA | Raghuraman, Vishnu; Wang, Yang; Widom, Michael | We establish a technique to fix this shortcoming by embedding an averaged cluster that displays chemical short-range order (SRO). | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

612 | Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations | Winkelmann, Miriam; Di Napoli, Edoardo; Wortmann, Daniel; Zeller, Rudolf; Bluegel, Stefan | We propose a computationally efficient Kerker mixing scheme for robust, rapidly and system-size independent converging selfconsistent-field calculations using all-electron first-principles electronic structure methods based on the muffin-tin partitioning of space. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

613 | Multiscale polarizable embedding of quasiparticle and electron-hole excitations from many-body Green’s functions (GW-BSE) with VOTCA-XTP | Tirimbo, Gianluca; Baumeier, Björn | We present the open-source VOTCA-XTP software [1] for the calculation of the excited-state electronic structure of molecules using many-body Green’s functions theory in the GW approximation with the Bethe–Salpeter Equation (BSE). | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

614 | Effects of screening from electron-hole interactions on quasiparticle excitations within the GW approach | Wu, Meng; Li, Zhenglu; Louie, Steven | In this work, we investigate the importance of electron-hole interactions in modifying W in the GW self-energy. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

615 | Ground and excited states of open-shell molecules and atoms from a spin-flip Bethe-Salpeter approach | Strubbe, David; Barker, Bradford | By analogy to time-dependent density-functional theory (TDDFT), we introduced spin-flip to the GW/Bethe-Salpeter approach (GW/BSE). | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

616 | Substrate Screening Effect on Quasiparticle Energies and Optical Properties of Lattice-mismatched Two-dimensional Interfaces | Guo, Chunhao; Xu, Junqing; Rocca, Dario; Ping, Yuan | We developed an efficient and accurate reciprocal-space interpolation technique for dielectric matrices that made quasiparticle energy calculations possible for arbitrarily mismatched interfaces free of strain [1]. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

617 | Dielectric embedding GW: An accurate and efficient approach for molecule-substrate interfaces | Liu, Zhenfei | In this talk, we present a newly developed dielectric embedding GW approach designed specifically for heterogeneous molecule-substrate interfaces. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

618 | Are multi-quasiparticle interactions important in molecular ionization? | Mejuto Zaera, Carlos; Weng, Guorong; Romanova, Mariya; Cotton, Stephen; Whaley, Birgitta; Tubman, Norm; Vlcek, Vojtech | We tackle this challenge by studying the inner valence PES of closed-shell molecules using the fully-correlated adaptive sampling configuration interaction (ASCI) method. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

619 | Developing Python framework for atomated GW-BSE calculations | Biswas, Tathagata; Olson, Sydney; Singh, Arunima | We develop an open-source Python code for performing automated first-principles calculations within GW-BSE (Bethe-Salpeter) framework. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

620 | Random Phase Approximation for gapped systems: the role of vertex corrections and applicability of the constrained random phase approximation | van Loon, Erik; Roesner, Malte; Katsnelson, Mikhail; Wehling, Tim | Our analysis of electron-electron interactions provides a real space analogy to Migdal’s theorem on the smallness of vertex corrections in electronphonon problems. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

621 | Higher order many-body perturbation theory applied to atomic systems | Vacondio, Simone; Varsano, Daniele; Ruini, Alice; Ferretti, Andrea | We present a variety of results, including static polarizabilities, ionization potentials, and Kohn-Sham exchange and correlation potentials as obtained from the solution of the Sham-Schlüter equation (SSE) for a number of MBPT schemes, including GW, 2nd Born, and SOSEX [2] self-energies. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

622 | Direct Optimization of Quasi-2D Atomic Structures with Diffusion Monte Carlo | Krogel, Jaron; Tiihonen, Juha; Shin, Hyeondeok | We present a novel parallel line search method to simultaneously determine multiple structural parameters of 2D materials with sparse sampling of the diffusion Monte Carlo (DMC) potential energy surface (PES). | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

623 | Fano-Feshbach approach for calculation of Auger decay rates with equation-of-motion coupled-cluster wave functions | Skomorowski, Wojciech; Krylov, Anna | We present a novel approach to calculate Auger decay rates by combining Fano-Feshbach resonance theory with equation-of-motion coupled-cluster (EOM-CCSD) framework and core-valence separation (CVS) scheme. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

624 | Optimally-Tuned Range-Separated Hybrid Functional Starting Points for One-Shot GW Calculations | Gant, Stephen; Haber, Jonah; Wing, Dahvyd; Ohad, Guy; Kronik, Leeor; Filip, Marina; Neaton, Jeffrey | Here, we present a one-shot G0W0 approach that uses a Wannier-localized, optimally-tuned screened range-separated hybrid (WOT-SRSH) functional as a starting point. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

625 | Subspace Embedding and Downfolding Techniques for Solving the Bethe Salpeter Equation: Interplay of Localized and Continuum Excitons in Complex Systems | Qiu, Diana | In this talk, I will discuss our newly developed subspace embedding and downfolding techniques for GW-BSE calculations on low-dimensional, nanostructured and amorphous systems that exemplify these challenges. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

626 | Group representations of exciton states and their derivation from first principles | Ruan, Jiawei; Li, Zhenglu; Ong, Chin Shen; Louie, Steven | Here, we present a method to derive group representations of exciton states directly from ab initio GW-Bethe-Salpeter-equation calculations without any assumptions on the characters of the envelope functions. | Session 34: First-Principles Modeling of Excited-State Phenomena in Materials: Method Development |

627 | Electron and ion dynamics in materials after particle radiation and optical excitation | Schleife, Andre | In this talk I will present recent quantum-mechanical first-principles predictions for electron dynamics and the subsequent ionic motion that follows after an initial excitation of the electronic system in semiconductors and metals. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

628 | Dielectrically screened hybrid functionals for optical spectra in solids: an alternative to the Bethe-Salpeter equation | Sun, Jiuyu; Ullrich, Carsten | We show that time-dependent density-functional theory is a promising alternative to the BSE, using simple global hybrid functionals where the admixture of nonlocal exchange is controlled by the dielectric constant. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

629 | Hot Electron Enhanced Ion Diffusion in MgO under Ultra-short, Intense Laser Pulses | Yao, Yifan; Schleife, Andre | Here, we apply real-time TDDFT, which can accurately describe such nonlinear effects, to reveal underlying ultrafast electron dynamics in laser-irradiated MgO. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

630 | Channel-dependent anomalous low-velocity stopping power in proton-irradiated graphene | Kononov, Alina; Schleife, Andre | From analyzing the post-impact band occupations and projectile charge state, we infer that resonant charge capture from certain valence bands by channeling protons is responsible for this feature. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

631 | Real-time description of excitons with time-dependent density-functional theory | Sun, Jiuyu; Lee, Cheng-Wei; Kononov, Alina; Schleife, Andre; Ullrich, Carsten | We show how excitons can be obtained from real-time TDDFT by propagating the time-dependent Kohn-Sham equation using an exchange-correlation potential with long-range electron-hole interactions. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

632 | Real-time dynamics of electrons in solids under high applied electric fields | Maliyov, Ivan; Bernardi, Marco | Here we show a novel ab initio approach to investigate ultrafast electron dynamics in the presence of high electric fields in the time-dependent Boltzmann transport equation (BTE) framework. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

633 | Exciton dynamics in carbon nanotubes from many-body perturbation theory. | Novichkova, Dana; Qiu, Diana; Cohen, Galit; Refaely-Abramson, Sivan | In this work, we use recent GW-BSE development to account for excitonic bandstructures in the quasi 1D-systems of single-walled carbon nanotubes (SWCNTs). | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

634 | Many-body effects in the dynamic charge response of silver chloride | Lorin, Arnaud; Reining, Lucia; Sottile, Francesco; Gatti, Matteo | In the present work, we calculate the full microscopic polarizability of silver chloride [1] including crystal local field and electron-hole interaction effects and, from this, the charge dynamics. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

635 | Nonadiabatic Excited-State Dynamics in Perylene Diimides | Mukazhanova, Aliya; Malone, Walter; Negrin-Yuvero, Hassiel; Fernandez-Alberti, Sebastian; Tretiak, Sergei; Sharifzadeh, Sahar | We study the photo-induced excited-state dynamics of a PDI derivative using the NEXMD software that goes beyond the Born-Oppenheimer description of electron-nuclear interactions. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

636 | Electronic stopping processes of ion projectiles: A tight-binding Floquet scattering formalism | Famili, Marjan; Forcellini, Nicolo’; Artacho, Emilio | Here we utilise this general theory to present a solution for the unconventional scattering problem that arises from the electronic stopping process using a tight-binding approach. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

637 | Hot-carrier generation in plasmonic nanoparticles at the atomic scale | Rossi, Tuomas; Erhart, Paul; Kuisma, Mikael | In this presentation, we discuss, based on time-dependent density-functional theory modeling, the femtosecond dynamics of plasmon formation and dephasing into hot carriers in metal nanoparticles. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

638 | Anisotropic response to optical excitations in a metal/insulator heterostructure | Gruner, Markus; Shomali, Elaheh; Pentcheva, Rossitza | We compare short optical pulses with two polarization directions of the light and frequencies up to the band gap of bulk MgO. | Session 35: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Dynamics |

639 | Cumulant Green’s function methods for excited state properties of functional materials | Rehr, John | Here we discuss an approach based on the cumulant Green’s function, which provides a unified treatment of such dynamic correlation effects [2]. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

640 | Valence- and core-level nonlinear optics in solids from real-time TDDFT | Pemmaraju, C Das | In this work the GKS TDDFT description of low-order nonlinear response properties such as second harmonic generation and two-photon absorption is investigated in materials like hexagonal BN where excitonic effects are important. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

641 | Excitation Pathways in Resonant Inelastic X-ray Scattering of Solids | Vorwerk, Christian; Sottile, Francesco; Draxl, Claudia | In this talk, we present a novel many-body approach to determine RIXS spectra in solids, yielding an intuitive expression for the RIXS cross section in terms of pathways between intermediate many-body states containing a core hole, and final many-body states containing a valence hole. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

642 | Theoretical X-ray Absorption Spectroscopy of Liquid Water by the GW plus Bethe-Salpeter equation (GW-BSE) method | Tang, Fujie; Zhang, Chunyi; Li, Zhenglu; Louie, Steven; Car, Roberto; Qiu, Diana; Wu, Xifan | Theoretical X-ray Absorption Spectroscopy of Liquid Water by the GW plus Bethe-Salpeter equation (GW-BSE) method | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

643 | Theoretical Prediction of Core Electron Binding Energies in Solids, Surfaces and Molecules | Kahk, Juhan; Lischner, Johannes | Core level X-ray Photoelectron Spectroscopy (XPS) is one of the most widely used experimental techniques in the study of materials and molecules. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

644 | The pump-probe x-ray absorption spectroscopy as an ultrafast thermometer of out of equilibrium systems | Matvyeyev, Oleh; Shvaika, Andrij; Freericks, James | We propose to use pump-probe x-ray absorption spectroscopy (XAS) as an ultrafast thermometer of the electronic subsystem, when it is driven out of equilibrium. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

645 | Time-dependent scattering approach to compute RIXS spectra | Zawadzki, Krissia; Nocera, Alberto; Feiguin, Adrian | We introduce a novel approach recasting such calculation as an effective time-dependent problem in which incoming photons scatter with the system and outgoing photons are captured by a detector. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

646 | A novel equation-of-motion coupled-cluster framework for robust modeling X-ray nonlinear spectroscopies | Nanda, Kaushik; Krylov, Anna | We will present a novel equation-of-motion coupled-cluster framework based on the core–valence separation scheme that provides convergent calculations of X-ray response calculations and facilitates robust modeling of RIXS spectra for both closed- and open-shell species. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

647 | Time-resolved XAS of Fe/MgO heterostructure | Tan, Tun Sheng; Kas, Joshua; Vila, Fernando; Rehr, John; Gruner, Markus; Eschenlohr, Andrea; Bovensiepen, Uwe; Schmitz-Antoniak, Carolin; Ollefs, Katharina; Sokolowski-Tinten, Klaus; Rothenbach, Nico; Pentcheva, Rossitza; Wende, Heiko | We present an analysis of the spectral changes in the transient x-ray absorption spectra (XAS) using a finite-temperature real-space Green’s function approach. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

648 | Investigating antisite disorder in quantum spin liquid candidates using first-principles calculations | Boukahil, Idris; Pemmaraju, C Das; Smaha, Rebecca; Titus, Charles; Jiang, Mingde; Sheckelton, John; He, Wei; Wen, Jiajia; Wang, Suyin; Chen, Yu-sheng; Devereaux, Thomas; Lee, Young | Using first-principles calculations combined with experimental X-ray absorption measurements, we focus on characterizing the local and long-range structures of two leading QSL candidates: herbertsmithite (Cu 3Zn 0.85Cu 0.15(OH) 6Cl 2) and Zn-substituted barlowite (Cu 3Zn xCu 1-x(OH) 6FBr). | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

649 | Real-time cumulant Green’s function including non-linear corrections | Kas, Joshua; Rehr, John; Reining, Lucia | Recently, a new approach for including non-linear contributions was presented, and a simple approximation was proposed based on real-time TDDFT [2]. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

650 | Core-level spectra from GW for molecular and amorphous systems | Golze, Dorothea; Keller, Levi; Rinke, Patrick | We used these models as starting point to develop GW-ML schemes for amorphous carbon materials, which show promise as electrode material for biomedical devices. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

651 | The application of multi-reference pump-probe simulation method to XUV signatures of ultrafast alkyl halides photodissociation | Wang, Han; Prendergast, David | UV pump-XUV probe measurements have been successfully applied in the study of photo-induced chemical reactions. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: X-Ray Spectroscopy |

652 | Hydrogen-related defects in Ga2O3 | Stavola, Michael | Hydrogen-related defects in Ga2O3 | Session 37: Gallium Oxide |

653 | Hydrogen trapped at perturbed Ga(1) vacancies in β-Ga2O3 | Fowler, W; Portoff, Amanda; Venzie, Andrew; Qin, Ying; Stavola, Michael | Subsequent work has yielded methods to obtain the dipole directions of such defects[3,4] and is revealing additional versions of defects with these two shifted configurations, but perturbed by lattice defects or atomic impurities, as reported in this meeting[5,6]. | Session 37: Gallium Oxide |

654 | Vibrational properties of oxygen-hydrogen centers in H+- and D+-implanted Ga2O3 | Portoff, Amanda; Venzie, Andrew; Qin, Ying; Stavola, Michael; Fowler, W; Pearton, Stephen | These defects include the dominant V Ga(1)-2H and V Ga(1)-2D centers studied previously [1] in addition to additional defects that can be converted into this structure by thermal annealing. | Session 37: Gallium Oxide |

655 | Acceptors in gallium oxide | Jesenovec, Jani; Ritter, Jacob; Pansegrau, Christopher; McCloy, John; McCluskey, Matthew | This presentation will discuss recent experimental studies on Czochralski-grown β-Ga 2O 3 single crystals doped with Mg and Zn acceptors. | Session 37: Gallium Oxide |

656 | Evidence for an Fe-H complex in Ga2O3 | Venzie, Andrew; Portoff, Amanda; Stavola, Michael; Fowler, W; Pearton, Stephen | One of the coupled O-D modes is allowed, and a second is forbidden, similar to the V Ga(1) -2D center studied previously [3]. | Session 37: Gallium Oxide |

657 | Acceptor-donor complexes in Ga2O3 | Chatratin, Intuon; Sabino, Fernando; Reunchan, Pakpoom; Janotti, Anderson | Using electronic structure calculations based on hybrid density functional theory, we investigate the interactions between acceptor and donor impurities in different possible configurations of acceptor-donor complexes considering all the inequivalent cation and anion sites of the β-Ga 2O 3 crystal structure. | Session 37: Gallium Oxide |

658 | Mid-gap defect levels of gallium oxide | Bhandari, Suman; Zvanut, Mary | Mid-gap defect levels of gallium oxide | Session 37: Gallium Oxide |

659 | Measurement of Ultrafast Dynamics of Gallium Vacancy Charge States in β-Ga2O3 | Singh, Arjan; Koksal, Okan; Tanen, Nicholas; McCandless, Jonathan; Jena, Debdeep; Xing, Huili; Peelaers, Hartwin; Rana, Farhan | We present results from ultrafast optical-pump supercontinuum-probe spectroscopy measurements on β-Ga 2O 3. | Session 37: Gallium Oxide |

660 | Computational Fermi level engineering and doping-type conversion of Ga2O3 via three-step processing | Goyal, Anuj; Zakutayev, Andriy; Stevanovic, Vladan; Lany, Stephan | We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H 2. | Session 37: Gallium Oxide |

661 | Incorporation of aluminum in (AlxGa1−x)2O3 alloys | Wang, Mengen; Mu, Sai; Van de Walle, Chris | In this work, we perform DFT calculations to explore the co-adsorption of Al, Ga, and O adatoms on the Ga 2O 3 (010) surface. | Session 37: Gallium Oxide |

662 | First-principles surface calculations for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (AlxGa1-x)2O3 films | Mu, Sai; Wang, Mengen; Peelaers, Hartwin; Van de Walle, Chris | Our in-depth analysis of surface energies for both relaxed and unrelaxed surfaces provides important insights into the factors that determine the relative stability of different surfaces. | Session 37: Gallium Oxide |

663 | Fe3+ and Cr3+ Photoluminescence of Fe doped β-Ga2O3 | Remple, Cassi; Huso, Jesse; McCluskey, Matthew | Fe3+ and Cr3+ Photoluminescence of Fe doped β-Ga2O3 | Session 37: Gallium Oxide |

664 | Reversible control of electronic transport in ionic-gel gated β-Ga2O3 thin films | Rajapitamahuni, Anil; Kamath Manjeshwar, Anusha; Ranga, Praneeth; Krishnamoorthy, Sriram; Jalan, Bharat | In this talk, we present our observations on electron transport properties of ionic – gel gated BGO films, grown via metal-organic vapor-phase epitaxy. | Session 37: Gallium Oxide |

665 | Hydrodynamic heat transport in low thermal conductivity materials | Ghosh, Kanka; Kusiak, Andrzej; Battaglia, Jean-Luc | Hydrodynamic heat transport in low thermal conductivity materials | Session 38: Heat Transport in Condensed Systems |

666 | Koopmans’ spectral functionals: an open-source periodic-boundary implementation | Colonna, Nicola; De Gennaro, Riccardo; Linscott, Edward; Marzari, Nicola | At variance with a direct supercell implementation, we discuss here the complex but efficient formalism required for a periodic-boundary code, using explicit Brillouin zone sampling and the calculation of the screened and unscreened response with density-functional perturbation theory. | Session 38: Heat Transport in Condensed Systems |

667 | Fermi energy determination for advanced smearing techniques | dos Santos, Flaviano; Marzari, Nicola | We explore this shortcoming in detail, and propose a protocol combining different root-finding methods to implement a data-driven solution to determine the material’s correct Fermi energy. | Session 38: Heat Transport in Condensed Systems |

668 | Bridging the difference between Fourier’s law and Navier-Stokes equations | Simoncelli, Michele; Marzari, Nicola; Cepellotti, Andrea | Here, we start from the linearized phonon Boltzmann transport equation to discuss how hydrodynamic heat transport in crystals arises from the propagation of both energy and crystal momentum fluxes. | Session 38: Heat Transport in Condensed Systems |

669 | Heat transport in ordered and disordered solids within Wigner’s phase-space formulation | Simoncelli, Michele; Mauri, Francesco; Marzari, Nicola | We use this framework to shed light on formal aspects of the theory of thermal transport in solids, including the description of local equilibrium (i.e., the state associated to a space-dependent temperature) and the differences between Wigner’s [Nat. | Session 38: Heat Transport in Condensed Systems |

670 | Suppression of coherent thermal transport in quasiperiodic graphene-hBN superlattice ribbons | Felix, Isaac; Pereira, Luiz Felipe | We have observed such crossover in periodic graphene-hBN nanoribbons as the length of individual domains increased. | Session 38: Heat Transport in Condensed Systems |

671 | Heat transport in water from Deep Neural Network potentials | Tisi, Davide; Zhang, Linfeng; Car, Roberto; Baroni, Stefano | We develop a NN implementation of the energy flux based on the Deep Potential–Smooth Edition (DeepPot-SE) NN model [3], which takes full advantage of the crucial role of gauge [1] and convective [2] invariances. | Session 38: Heat Transport in Condensed Systems |

672 | The worm-LBM: enabling accurate ballistic-diffusive phonon transport | Hammer, René; Fritz, Verena; Bedoya-Martínez, Natalia | We propose the worm-LBM algorithm, which allows for a high number of propagation directions by alternating in time the basic directions described within the next neighbor LBM schemes [1]. | Session 38: Heat Transport in Condensed Systems |

673 | Geometry-based atypical local energy current in semiclassical and quantum thermal transport | Dugar, Palak; Chien, Chih-Chun | We use the semiclassical quantum thermal bath approach to reconcile the classical and quantum realms for thermal transport. | Session 38: Heat Transport in Condensed Systems |

674 | Influence of In-Plane Liquid Ordering on the Kapitza Resistance at Liquid/Solid Interfaces | Kaifu, Hiroki; Troian, Sandra | Most previous studies have examined the influence of liquid density stratification near the solid wall, wettability effects and wall symmetry on the magnitude of the thermal jump. | Session 38: Heat Transport in Condensed Systems |

675 | Thermal susceptibility — the nonlocal temperature response to local heat input | Allen, Philip | For nanoscale studies, thermal susceptibility is a more useful and appropriate idea than thermal conductivity. | Session 38: Heat Transport in Condensed Systems |

676 | Quantized thermal and thermoelectric transport along single molecule junctions | Gemma, Andrea; Dekkiche, Herve; Mosso, Nico; Drechsler, Ute; Sangtarash, Sara; Calame, Michel; Lambert, Colin; Bryce, Martin; Sadeghi, Hatef; Gotsmann, Bernd | Our work develops a reliable method to characterize transport at the single molecule level and is a step towards the complete measurement of thermoelectric efficiency of molecular junctions. | Session 38: Heat Transport in Condensed Systems |

677 | The origin of the lattice thermal conductivity enhancement at the ferroelectric phase transition in GeTe | Dangic, Dorde; Hellman, Olle; Fahy, Stephen; Savic, Ivana | To account for these effects, we implement a novel method of calculating lattice thermal conductivity, which uses the information from the entire phonon power spectra. | Session 38: Heat Transport in Condensed Systems |

678 | Fast Simulations of Thermal Transport in Complex Materials using Machine Learning and Bayesian Force Fields | Johansson, Anders; Vandermause, Jonathan; Cepellotti, Andrea; Kozinsky, Boris | In this work, we employ the Gaussian Process-based FLARE force field, which automatically learns the interactions of more complex materials than empirical force fields. | Session 38: Heat Transport in Condensed Systems |

679 | Phonon-Defect Scattering: Success and Breakdown of the T-matrix Approximation | Thebaud, Simon; Polanco, Carlos; Lindsay, Lucas; Berlijn, Tom | 1 We explain the surprising success of the T-matrix approximation in predicting the thermal conductivity of even mass-disordered alloys, and find out-of-plane vibrations in monolayers to be especially sensitive to multiple-impurity scattering effects. | Session 38: Heat Transport in Condensed Systems |

680 | Integration and conservation conditions in thermal conductivity calculations | Lindsay, Lucas | A variety of advanced software packages for calculating phonon thermal transport from Peierls-Boltzmann and density functional theory methods are now openly available. | Session 38: Heat Transport in Condensed Systems |

681 | Controlling phonon thermal conduction at low temperatures using pillar phononic crystals | Korkiamaki, Tatu; Puurtinen, Tuomas; Raisanen, Ilmo; Maasilta, Ilari | We have shown before [1,2] that such coherent modification of thermal conductance was possible at sub-Kelvin temperature range, using periodic arrays of holes etched into 2D silicon membranes. | Session 38: Heat Transport in Condensed Systems |

682 | Impact of Dimensional Crossover on Phonon Transport in Van der Waals Materials: A Case Study of Graphite and Graphene | Strongman, Patrick; Maassen, Jesse | In this talk, we present theoretical work investigating how phonon transport evolves in van der Waals materials when going from 3D to 2D, using graphite/graphene as a case study. | Session 38: Heat Transport in Condensed Systems |

683 | Sub-Planckian thermal diffusivity in a classical model with lattice dynamics | Wu, Huan-Kuang; Sau, Jay | Here we propose a purely classical scenario where this thermal diffusion bound can be broken. | Session 38: Heat Transport in Condensed Systems |

684 | Nonlocal thermal transport modeling using thermal susceptibility | Kefayati, Ali; Perebeinos, Vasili; Allen, Philip | Here, we investigate the ability of the thermal susceptibility in taking into account the non-local effects by using Boltzmann theory. | Session 38: Heat Transport in Condensed Systems |

685 | The impact of twin boundaries on thermal transport in Bi2Te3 | Lucid, Aoife; Fernandez Troncoso, Javier; Kohanoff, Jorge; Fahy, Stephen; Savic, Ivana | In this work, we utilise reverse non-equilibrium molecular dynamics (rNEMD) simulations, with a recently developed empirical interatomic potential [1], to elucidate the impact of specific twin boundary structures on thermal transport in bismuth telluride (Bi 2Te 3). | Session 38: Heat Transport in Condensed Systems |

686 | Lattice Thermal Conductivity in Binary Rocksalt and Zincblende Compounds Including Higher-Order Anharmonicity | Xia, Yi; Ishwar Hegde, Vinay; Pal, Koushik; Hua, Xia; Gaines II, Dale; Patel, Shane; He, Jiangang; Aykol, Muratahan; Wolverton, Christopher | Here, we compute the thermal transport properties of 37 binary rocksalt and zincblende compounds and study how their thermal transport properties are affected by quartic anharmonicity. | Session 38: Heat Transport in Condensed Systems |

687 | Green-Kubo Thermal Conductivities with Message-Passing Neural Networks | Langer, Marcel; Knoop, Florian; Carbogno, Christian; Scheffler, Matthias; Rupp, Matthias | We show how the GK method can be formulated and implemented using MPNNs, and benchmark their performance for zirconium dioxide, a strongly anharmonic material. | Session 38: Heat Transport in Condensed Systems |

688 | Relaxation pathways for vibrational modes in molecular crystal α-RDX | Kumar, Gaurav; Chung, Peter | In this work, we investigate the mechanisms for relaxation of the modes in the Van der Waals bonded molecular crystal α-RDX, using the ALD formalism for three phonon scattering. | Session 38: Heat Transport in Condensed Systems |

689 | Unravelling the self doping induced lowering in the lattice thermal conductivity of n-type thermoelectric half Heusler compounds | Raghuvanshi, Parul; Bhattacharjee, Dipanwita; Bhattacharya, Amrita | We have performed the anharmonic lattice dynamics calculations using the Boltzmann transport equation under the framework of density functional theory to analyze the ongoing phenomena. | Session 38: Heat Transport in Condensed Systems |

690 | Disentangling mass effects from crystal chemistry in the thermal properties of III-V insulators | Li, Sabrina; Ritz, Ethan; Benedek, Nicole | We use first-principles density functional theory in combination with the Boltzmann transport equation to systematically explore and disentangle the effects of mass ratio and bonding and chemistry on the thermal conductivity of the entire column of cubic III-V boron compounds, from c-BN to BSb. | Session 38: Heat Transport in Condensed Systems |

691 | Interplay of interfacial scattering and internal phonon scattering for thermal transport across a Si/Ge interface | Li, Xun; Lee, Sangyeop | Here, we present our examination of interfacial phonon transport by solving the Peierls-Boltzmann equation in both real and reciprocal spaces with inputs from first-principles. | Session 38: Heat Transport in Condensed Systems |

692 | A hybrid model for thermal transport in Si nanostructures from first principles | Qureshi, Aliya; Aksamija, Zlatan | The approach we presented can be used in future thermal transport studies of nanostructures. | Session 38: Heat Transport in Condensed Systems |

693 | Thermal transport from first principles beyond phonons | Knoop, Florian; Purcell, Thomas; Scheffler, Matthias; Carbogno, Christian | We present a systematic and numerically precise first-principles search for thermal insulators in material space. | Session 38: Heat Transport in Condensed Systems |

694 | Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions | Zhang, Zhen; Zhang, Dong-Bo; Onga, Kotaro; Hasegawa, Akira; Ohta, Kenji; Hirose, Kei; Wentzcovitch, Renata | Here we present ab initio quantum mechanical results of this property obtained using an established phonon quasiparticle approach that can address the strongly anharmonic situation in cCaPv. | Session 38: Heat Transport in Condensed Systems |

695 | On the possible explanation of the reduced thermal conductivity in molecular forests | Mukherji, Debashish; Bhardwaj, Aashish; Phani, Srikantha; Nojeh, Alireza | We combine multiscale simulation with the concepts known from polymer physics and thermal transport to unveil a generic picture of κ reduction in molecular forests. | Session 38: Heat Transport in Condensed Systems |

696 | Electrical tuning of Metamagnetic Transition of Quasi-2D Jeff=1/2 Antiferromagnet by In Situ Anisotropic Strain | Pandey, Shashi; Zhang, Han; Hao, Lin; Yang, Junyi; Sanchez, Joshua; Huang, Qing; Noordhoek, Kyle; Xing, Chengkun; Gong, Dongliang; May, Andrew; Chu, Jiun-Haw; Kim, Jong-Woo; Ryan, Philip; Zhou, Haidong; Liu, Jian | In this work, we investigate the tuning of the metamagnetic transition of the AF structure in Sr 2IrO 4 by applying anisotropic strain of the B 2g symmetry. | Session 39: Iridates and Kitaev Materials |

697 | Evidence of a weakly-correlated Majorana liquid in the Kitaev magnet Ag3LiIr2O6 | Heath, Joshuah; Bahrami, Faranak; Movshovich, Roman; Chen, Xiao; Bedell, Kevin; Tafti, Fazel | In this work, we describe the apparent Sommerfeld coefficient and exotic T-dependence in the specific heat of Ag3LiIr2O6 via a Landau-Fermi liquid theory of itinerant Majorana-like quasiparticles. | Session 39: Iridates and Kitaev Materials |

698 | Theory of two-dimensional nonlinear spectroscopy for the Kitaev spin liquid | Choi, Wonjune; Lee, Ki Hoon; Kim, Yong-Baek | In this talk, we discuss how two-dimensional nonlinear spectroscopy can sharply reveal distinctive signatures of fractionalized excitations in quantum spin liquids by considering the example of the exactly solvable Kitaev honeycomb model. | Session 39: Iridates and Kitaev Materials |

699 | Spontaneous Chiral-Spin Ordering in Spin-Orbit Coupled Honeycomb Magnets | Luo, Qiang; Stavropoulos, Panagiotis Peter; Kee, Hae-Young | Here, we study a generic spin model and discover a novel chiral-spin ordering with spontaneous broken time-reversal symmetry near the dominant Γ region. | Session 39: Iridates and Kitaev Materials |

700 | Multicritical pinch-offs on the Triangular and Kagome lattice | Rakala, Geet; Damle, Kedar | We extend our analysis to the frustrated Kagome Ising antiferromagnet wherein a similar two-step melting of the three-sublattice ordered phase can be tuned into a multicritical pinch-off. | Session 39: Iridates and Kitaev Materials |

701 | Comprehensive control of the metamagnetism of antiferromagnet Sr2IrO4 via pseudo Jahn-Teller Effect | Zhang, Han; Hao, Lin; Yang, Junyi; Mutch, Joshua; Liu, Zhaoyu; Huang, Qing; Noordhoek, Kyle; May, Andrew; Chu, Jiun-Haw; Kim, Jong Woo; Ryan, Philip; Zhou, Haidong; Liu, Jian | Here we show that, by applying anisotropic strain up to only 0.05%, we can in-situ modulate the metamagnetic transition field by almost 300% of the spin-orbit-coupled Mott insulator Sr 2IrO 4, which is an important representative of the 5d transition metal oxides. | Session 39: Iridates and Kitaev Materials |

702 | Magnetic phase transition in mott-insulating ferrimagnetic Lu2NiIrO6 | Bhandari, Govinda; Kaphle, Gopi; Yadav, Dinesh; Paudyal, Durga | Using the first-principles density functional approach, here, we investigate electronic and magnetic properties of newly discovered double perovskite Lu2NiIrO6 under the cooperative effect of Coulomb interaction (U) for Ni-3d and Ir-5d elements and spin orbit coupling (SOC). | Session 39: Iridates and Kitaev Materials |

703 | Kitaev material candidates in the f-block | Ramanathan, Arun; Daum, Marcus; Mourigal, Martin; La Pierre, Henry | In this talk, I will present our work on a lanthanide based, Kitaev material candidate with a potential Jeff =1/2 ground state. | Session 39: Iridates and Kitaev Materials |

704 | Revealing divergent length scales in the Kitaev honeycomb model with quantum Fisher information. | Lambert, James; Sorensen, Erik | We present results for the QFI in the Kitaev honeycomb model (KHM), where the derivatives of the QFI with respect to the driving parameter detect the presence of the gapped-gapless phase transition by. | Session 39: Iridates and Kitaev Materials |

705 | The nature of complex magnetic interactions and the role of domain dynamics in Sr3(Ni,Co)IrO6 | Chikara, Shalinee; Haskel, Daniel; Rosenberg, Richard; Cheong, Sang-Wook; Zapf, Vivien | I present the result of our magnetization and, x-ray spectroscopy and dichroism studies to shed light on these questions. | Session 39: Iridates and Kitaev Materials |

706 | Lattice dynamics in the spin-1/2 frustrated Cu-based kagome compounds | Li, Ying; Pustogow, Andrej; Biesner, Tobias; Roh, Seulki; Bories, Mathias; Puphal, Pascal; Krellner, Cornelius; Dressel, Martin; Valenti, Roser | We investigate the lattice dynamics in herbertsmithite ZnCu 3(OH) 6Cl 2 and a newly synthesized Cu-based Kagome compound Y 3Cu 9(OH) 19Cl 8 [1] by a combination of infrared spectroscopy measurements and ab initio density functional theory calculations. | Session 39: Iridates and Kitaev Materials |

707 | Phonon damping by magnetic fluctuations in the magnetic spin-orbit insulator, Ba4Ir3O10 | Sokolik, Aaron; Pellatz, Nick; Roy, Susmita; Cao, Gang; Reznik, Dmitry | We will present results of Raman scattering experiments on Sr-doped, undoped and magnetic field-grown samples of Ba 3Ir 4O 10, which demonstrate damping of the phonons by magnetic fluctuations. | Session 39: Iridates and Kitaev Materials |

708 | Strain engineering of the magnetic multipole moments and anomalous Hall effect in pyrochlore iridate thin films | Kim, Woo Jin; Oh, Taekoo; Song, Jeongkeun; Ko, Eun Kyo; Li, Yangyang; Mun, Junsik; Kim, Bongju; Son, Jaeseok; Yang, Zhuo; Kohama, Yoshimitsu; Kim, Miyoung; Yang, Bohm-Jung; Roh, Tae Won | Accordingly, a theoretical study showed that higher-rank multipoles formed by a cluster of spins (cluster multipoles) can generate the anomalous Hall Effect without magnetization. | Session 39: Iridates and Kitaev Materials |

709 | Topology-Driven Completion of Chemical Data | Zubarev, Dmitry; Ristoski, Petar | We introduce an approach that identifies lacunae in the chemical data and completes them in a targeted manner. | Session 40: Machine Learning and Data in Polymer Physics |

710 | Chemically informed fragment choices to improve the property prediction for polymer systems | Dumi, Amanda; Lambrecht, Daniel | We propose an automatic fragmentation approach in which each fragment is chosen according to quantitative criteria based on electronic-structure information achieving a systematically improvable molecular partitioning. | Session 40: Machine Learning and Data in Polymer Physics |

711 | A Machine Learning Approach to the Design of Polymer Electrolyte Membranes | Shen, Kuan-Hsuan; Tran, Huan; Kim, Chiho; Ramprasad, Rampi | Proton exchange membrane fuel cells (PEMFCs) have been the subject of considerable research due to their potential as eco-friendly energy conversion systems. | Session 40: Machine Learning and Data in Polymer Physics |

712 | Identifying Accelerated Ageing Pathways for Cross-Linked Polyethylene Pipes Through Machine Learning | Damico, Joseph; Hiles, Melanie; Grossutti, Michael; Wareham, Callum; Dutcher, John | We used these results, together with decision tree and random forest classification algorithms, to identify different modes of pipe degradation and to better understand ageing effects on the long-term stability of PEX pipes. | Session 40: Machine Learning and Data in Polymer Physics |

713 | Dielectric properties of polymer nanocomposite interphases from electrostatic force microscopy using machine learning | Gupta, Praveen Kumar; Schadler, Linda; Sundararaman, Ravishankar | In this work, we report a protocol of coupling experimental measurements and numerical simulations of EFM through machine learning to extract interphase dielectric permittivity in tailored silica-based nanocomposites. | Session 40: Machine Learning and Data in Polymer Physics |

714 | Secondary structure of very large RNAs via high-throughput oligonucleotide-binding microarrays | Kimchi, Ofer; Garmann, Rees; Chiang, Timothy; Engel, Megan; Manoharan, Vinothan; Brenner, Michael | I will describe how we use the non-equilibrium nature of RNA hybridization as a lens to examine the equilibrium structures of large RNA molecules. | Session 40: Machine Learning and Data in Polymer Physics |

715 | Reading-out DNA translocation experiments with (un)supervised Machine Learning | Carral, Ángel; Ostertag, Magnus; Radenovic, Aleksandra; Fyta, Maria | In this work, we train machine learning (ML) models on experimental ionic blockade data from DNA nucleotide translocation through 2D pores of different diameters. | Session 40: Machine Learning and Data in Polymer Physics |

716 | Understanding sequence-dependent DNA dynamics through self-associative machine learning and temperature-jump spectroscopy | Jones, Mike; Tokmakoff, Andrei; Ferguson, Andrew; Ashwood, Brennan | In this work, we investigate these dynamics by performing equilibrium coarse-grained simulations of oligonucleotide sequences with varied G:C placement. | Session 40: Machine Learning and Data in Polymer Physics |

717 | Machine-guided template-based polymer retrosynthesis planning | Chen, Lihua; Lightstone, Jordan; Ramprasad, Rampi | In this work, several thousands of polymer polymerization paths were manually accumulated from various resources to extract hundreds of synthetic templates and used as a knowledge base. | Session 40: Machine Learning and Data in Polymer Physics |

718 | Active Learning of Coarse Grained Models for Free Energy Surfaces | Duschatko, Blake; Vandermause, Jonathan; Molinari, Nicola; Kozinsky, Boris | In the present work, we explore how Gaussian processes can be used in determining the optimal complexity of coarse grained free energy surfaces. | Session 40: Machine Learning and Data in Polymer Physics |

719 | An Autonomous Liquid-Handling Platform for ML-Driven Industrial Formulation Discovery | Beaucage, Peter; Martin, Tyler | To enable rational design of these materials, we must leverage theory, simulation, and machine learning (ML) tools to greatly reduce the expense of creating phase diagrams. | Session 40: Machine Learning and Data in Polymer Physics |

720 | Hybrid machine learning/materials science modeling for semi-crystalline polymer during film fabrication process | Yang, Jian; Karjala, Teresa; Mendenhall, Jonathan; Ginzburg, Valeriy; Patel, Rajen; Hamad, Fawzi; Lugo, Elva; Valavala, Pavan | In this report, we developed a new hybrid approach to combine the power of machine learning and fundamental materials science to characterize semi-crystalline PE, develop structure-property relationship and study the effect of fabrication conditions on physical properties during blown film fabrication process and to inform the design of new polymer structures. | Session 40: Machine Learning and Data in Polymer Physics |

721 | Machine Learning of Phase Transitions and Dynamical Crossovers in Polymers | Patra, Tarak; Bhattacharya, Debjyoti; Bale, Ashwin | We demonstrate this framework for coil to globule transition, crystallization and glass formation during cooling of polymers, and provide new physical insights of these processes. | Session 40: Machine Learning and Data in Polymer Physics |

722 | Rheology-Informed Neural Networks (RhINNs) for direct and inverse complex fluid modeling | Mahmoudabadbozchelou, Mohammadamin; Jamali, Safa | We present Rheology-Informed Neural Networks (RhINNs) architectures as alternative platforms to solve systems of Ordinary Differential Equations (ODEs) commonly used in rheological constitutive modeling of complex fluids. | Session 40: Machine Learning and Data in Polymer Physics |

723 | Design of Polymers for Energy Storage Capacitors Using Machine Learning and Evolutionary Algorithms | Kern, Joseph; Chen, Lihua; Kim, Chiho; Ramprasad, Rampi | By utilizing a genetic algorithm approach, we have designed hypothetical polymers with bandgaps above 5 eV, glass transition temperatures above 500 K, and dielectric constants above 4 at 100 Hz. | Session 40: Machine Learning and Data in Polymer Physics |

724 | Phase diagrams of polymer-containing liquid mixtures with a theory-embedded neural network | Nakamura, Issei | In this talk, we discuss our new built-in function that is constructed through coarse-grained mean-field theory and the scaling laws in polymer physics. | Session 40: Machine Learning and Data in Polymer Physics |

725 | Neural Network Prediction of Polymer-Solvent Coexistence Curves | Ethier, Jeffrey; Casukhela, Rohan; Latimer, Josh; Jacobsen, Matthew; Vaia, Richard | Focusing on available data (>2500 cloud points) on polystyrene in various solvents, we examine the precision of upper and lower critical solution co-existence predictions with various feature descriptors. | Session 40: Machine Learning and Data in Polymer Physics |

726 | Prediction of Block Copolymer Phase Behavior Using Machine Learning | Rebello, Nathan; Arora, Akash; Lin, Tzyy-Shyang; Av-Ron, Sarah; Olsen, Bradley | Given the challenges in physics-based methods, we develop a purely data-driven model to predict phase behavior for neat diblock copolymers and compare with SCFT. | Session 40: Machine Learning and Data in Polymer Physics |

727 | Deep Learning and Self-Consistent Field Theory: A Path Towards Accelerating Polymer Phase Discovery | Xuan, Yao; Delaney, Kris; Ceniceros, Hector; Fredrickson, Glenn | A new framework that leverages data obtained from self-consistent field theory (SCFT) simulations with deep learning to accelerate the exploration of parameter space for block copolymers is presented. | Session 40: Machine Learning and Data in Polymer Physics |

728 | Thermal conductivity, heat capacity and speed of sound of epoxy resins | lyu, guangxin; Evans, Christopher; Cahill, David | We established one efficient way (less than 8 minutes for each sample) to measure thermal conductivity, heat capacity and speed of sound of epoxy resin by frequency domain probe beam deflection (FD-PBD) and time domain thermoreflectance (TDTR). | Session 40: Machine Learning and Data in Polymer Physics |

729 | Using Machine Learning to Predict the Glass Transition Temperature of Polyimides | Wen, Chengyuan; Liu, Binghan; Wolfgang, Josh; Long, Timothy; Odle, Roy; Cheng, Shengfeng | To expedite the process of discovering new polyimides, an important high-temperature polymer, we apply a machine learning approach to predict their glass transition temperature (T g), which controls their processability and possible temperature window of applications. | Session 40: Machine Learning and Data in Polymer Physics |

730 | BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks | Berressem, Fabian; Nikoubashman, Arash | We find that the NNs provide much more accurate results compared to the analytic low-density limit estimate of the second virial coefficient. | Session 40: Machine Learning and Data in Polymer Physics |

731 | Data-driven tools to “fingerprint” soft material structuring in complex processing flows | Corona, Patrick; Berke, Barbara; Leal, L. Gary; Liebi, Marianne; Helgeson, Matthew | We introduce a new experimental methodology to “fingerprint” the microstructural response of complex fluids to nearly arbitrary flows and enable an alternative approach of data-driven modeling and design. | Session 40: Machine Learning and Data in Polymer Physics |

732 | Gaussian Processes and Deep Learning for Experimental Data | Ushizima, Daniela | This talk will give an introduction to the inner workings of the algorithms, how to use it, and will present a handful of examples. | Session 40: Machine Learning and Data in Polymer Physics |

733 | Meta-Reinforcement Learning as the Driver of Data Acquisition in Autonomous Polymer Discovery | Swaminathan, Sarath; Piunova, Victoria; Lionti, Krystelle; Nwabugwu, Chinyere; Sanders, Daniel; Zubarev, Dmitry | We report development of an end-to-end RL approach applied to preparation of spin-on-glasses (SOGs). | Session 40: Machine Learning and Data in Polymer Physics |

734 | Rational optimization of drug-membrane selectivity by computational screening | Mohr, Bernadette; Shmilovich, Kirill; Bereau, Tristan; Ferguson, Andrew | Our goal is to find compounds with high selectivity that can act as CL probes. | Session 41: Machine Learning for Biomolecular Design and Simulation |

735 | Learning molecular models from simulation and experimental data | Clementi, Cecilia | We present our efforts to bridge these gaps, by combining statistical physics with state-of-the-art machine-learning methods to design optimal coarse models for complex macromolecular systems. | Session 41: Machine Learning for Biomolecular Design and Simulation |

736 | Toward Transferable Deep Learning Atomistic Potential for Biomolecular Simulations | Isayev, Olexandr | The new model, dubbed ANI-2x, is trained to sulfur and halogens. | Session 41: Machine Learning for Biomolecular Design and Simulation |

737 | Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning | Yang, Yang; Lao, Ka Un; Wilkins, David; Grisafi, Andrea; Ceriotti, Michele; Distasio, Robert | In this work, we present a benchmark database [1] of highly accurate static dipole polarizability tensors of 7,211 small organic molecules computed using linear response coupled cluster singles and doubles theory (LR-CCSD). | Session 41: Machine Learning for Biomolecular Design and Simulation |

738 | Machine Learning on a Quantum Hamiltonian shows that DNA is Much Stretchier than Classical Simulations Suggest | Berryman, Joshua | Thermodynamic calculations are made in explicit water using a machine learning molecular dynamics method, trained on a novel dataset of quantum calculations making an advanced treatment of dispersion interactions. | Session 41: Machine Learning for Biomolecular Design and Simulation |

739 | Machine learning for DNA self-assembly: a numerical case study | Appeldorn, Jörn; Nikoubashman, Arash; Speck, Thomas | We study the spontaneous self-assembly of two single-stranded DNA (ssDNA) fragments using the coarse-grained oxDNA2 implementation [1]. | Session 41: Machine Learning for Biomolecular Design and Simulation |

740 | Predicting Protein Developability via Convolutional Sequence Representation | Golinski, Alexander; Johnson, Bryce; Laxminarayan, Sidharth; Saha, Diya; Appiah, Sandhya; Hackel, Benjamin; Martiniani, Stefano | In this work, we evaluate the ability of neural networks to learn a developability representation from the HT dataset and transfer the knowledge to predict recombinant expression beyond the observed sequences. | Session 41: Machine Learning for Biomolecular Design and Simulation |

741 | Supremum modeling to extend model transferability in systems biology | Petrie, Cody; Anderson, Christian; Transtrum, Mark | I describe an approach to improve the transferablility of these reduced models. | Session 41: Machine Learning for Biomolecular Design and Simulation |

742 | Prospective experimental validation of machine learning for biological sequence design | Colwell, Lucy | In this setting, I will discuss model-based optimization approaches that allow us to take advantage of sample inefficient methods and find diverse optimal sequence candidates for experimental evaluation. | Session 41: Machine Learning for Biomolecular Design and Simulation |

743 | Recurrent networks for protein structure prediction using Frenet-Serret equations and latent residue representations | Bouatta, Nazim | We use a transfer matrix formalism, which enables reasoning over protein backbones using a discrete version of the Frenet-Serret equations (dFSE) that leverages the fact that protein backbones are intrinsically discrete one-dimensional curves. | Session 41: Machine Learning for Biomolecular Design and Simulation |

744 | Multi-fidelity integrated computational-experimental design of self-assembling π-conjugated optoelectronic peptides | Shmilovich, Kirill; Panda, Sayak; Tovar, John D.; Ferguson, Andrew | In this work we employ multi-fidelity Bayesian optimization to fuse experimental and computational datastreams for the design of self-assembling π-conjugated peptides with emergent optoelectronic properties. | Session 41: Machine Learning for Biomolecular Design and Simulation |

745 | Dynamics in correlated quantum matter with neural networks | Schmitt, Markus; Heyl, Markus | In this talk I will present a versatile and efficient machine learning inspired approach based on a recently introduced artificial neural network encoding of quantum many-body wave functions. | Session 42: Machine Learning for Quantum Matter |

746 | Neural network enhanced hybrid quantum many-body dynamics | Koch, Rouven; Lado, Jose | We demonstrate that combining kernel polynomial techniques [2] and real-time evolution, together with deep neural networks, allows to compute dynamical quantities faithfully. | Session 42: Machine Learning for Quantum Matter |

747 | Autoregressive Neural Network for Simulating Open Quantum Systems via a Probabilistic Formulation | Luo, Di; Chen, Zhuo; Carrasquilla, Juan; Clark, Bryan | We propose an efficient machine learning approach to simulate such dynamics using a probabilistic formulation of quantum mechanics based on the positive operator-valued measure, parameterizing the quantum states with autoregressive neural networks for exact sampling. | Session 42: Machine Learning for Quantum Matter |

748 | Customizable neural-network states for topological phases | Valenti, Agnes; Greplova, Eliska; Lindner, Netanel; Huber, Sebastian | Here, we introduce an interpretable physically motivated variational neural network ansatz based on a tunable extension of the Restricted Boltzmann Machine architecture. | Session 42: Machine Learning for Quantum Matter |

749 | Variational Neural Annealing | Hibat-Allah, Mohamed; Inack, Estelle; Wiersema, Roeland; Melko, Roger; Carrasquilla, Juan | In this talk, we present a combination of the variational principle in classical and quantum physics with recurrent neural networks (RNNs), whose dynamics are naturally devoid of slow Markov chains, to accurately emulate annealing in its classical and quantum formulations, for the purpose of solving optimization problems. | Session 42: Machine Learning for Quantum Matter |

750 | A Neural-Network approach to the simulation of Open Quantum Dynamics using POVMs | Reh, Moritz; Gaerttner, Martin; Schmitt, Markus | Among many other achievements, they present a competetive approach to the solution of the quantum many-body problem, utilizing state of the art network-designs that represent inherent physical properties of the system under scrutiny, e.g. translational symmetry in Convolutional Networks. | Session 42: Machine Learning for Quantum Matter |

751 | Hamiltonian reconstruction as metric for a variational study of the spin-1/2 J1-J2 Heisenberg model | Zhang, Kevin; Lederer, Samuel; Choo, Kenny; Neupert, Titus; Carleo, Giuseppe; Kim, Eun-Ah | We propose using a recently developed Hamiltonian reconstruction method for a multi-faceted approach to evaluating wavefunctions. | Session 42: Machine Learning for Quantum Matter |

752 | Convolutional Neural Network Wave Functions: learning quantum many-body physics | Hendry, Douglas; Feiguin, Adrian | Here, we propose, discuss and benchmark novel strategies to improve and train CNNs as VWF for the frustrated 2D J1-J2 Heisenberg model on the square lattice with focus on the use of real or complex weights, choice of activation functions, the overall architecture, and enforcement of symmetries. | Session 42: Machine Learning for Quantum Matter |

753 | Challenges for simulating quantum spin dynamics in two dimensions by neural network quantum states | Hofmann, Damian; Fabiani, Giammarco; Mentink, Johan; Carleo, Giuseppe; Sentef, Michael | In this work, we employ both t-VMC and deterministic TDVP-based propagation to spin-1/2 Heisenberg systems and take a closer look at various sources of error which can affect the stability and accuracy of the resulting dynamics. | Session 42: Machine Learning for Quantum Matter |

754 | Gauge equivariant neural networks for quantum lattice gauge theories | Luo, Di; Carleo, Giuseppe; Clark, Bryan; Stokes, James | We propose a family of neural-network quantum states with gauge equivariant architecture which exactly satisfy the local Hilbertspace constraints of quantum lattice gauge theories. | Session 42: Machine Learning for Quantum Matter |

755 | Quantum Ground States from Reinforcement Learning | Barr, Ariel; Gispen, Willem; Lamacraft, Austen | Our work provides a novel neural approach to many-body quantum mechanics that leverages optimal control to approximate the Feynman–Kac path measure. | Session 42: Machine Learning for Quantum Matter |

756 | Neural network wave functions and the sign problem | Szabo, Attila; Castelnovo, Claudio | In this talk, I present a neural network architecture with a simple, explicit, and interpretable phase ansatz, which can robustly represent such states and achieve state-of-the-art variational energies for both conventional and frustrated antiferromagnets. | Session 42: Machine Learning for Quantum Matter |

757 | Neural Networks for Analytic Continuation of Response Functions | Verret, Simon; Nourafkan, Reza; Weyrich, Quinton; Desrosiers, Samuel; Tremblay, A.-M. | In this work, we extend the use of deep neural networks to the case of the longitudinal conductivity, in particular the DC conductivity. | Session 42: Machine Learning for Quantum Matter |

758 | Spiking Neuromorphic Chip Encodes Quantum Entanglement Correlations | Czischek, Stefanie; Baumbach, Andreas; Billaudelle, Sebastian; Cramer, Benjamin; Kades, Lukas; Pawlowski, Jan; Schemmel, Johannes; Oberthaler, Markus; Petrovici, Mihai; Gasenzer, Thomas; Gaerttner, Martin | Here we report on the realization of a prototype using the spike-based BrainScaleS hardware developed in the context of European’s Human Brain Project (HBP). | Session 42: Machine Learning for Quantum Matter |

759 | Reinforcement Learning for Many-Body Ground State Preparation based on Counter-Diabatic Driving | Yao, Jiahao; Lin, Lin; Bukov, Marin | We propose a generalized QAOA ansatz called CD-QAOA, which is inspired by the counter-diabatic (CD) driving procedure, designed for quantum many-body systems, and optimized using a reinforcement learning (RL) approach. | Session 42: Machine Learning for Quantum Matter |

760 | Entanglement and Tensor Networks for Supervised Image Classification | Martyn, John; Vidal, Guifre; Roberts, Chase; Leichenauer, Stefan | We revisit the use of tensor networks for supervised image classification, as pioneered by Stoudenmire and Schwab. | Session 42: Machine Learning for Quantum Matter |

761 | Continuous monitoring and feedback control of qubit dynamics using differentiable programming | Schäfer, Frank; Sekatski, Pavel; Koppenhoefer, Martin; Loerch, Niels; Bruder, Christoph; Kloc, Michal | Starting from a distribution of initial states, we aim to find the optimal control scheme to fulfill the control task over a certain time interval. | Session 42: Machine Learning for Quantum Matter |

762 | Machine Learned Predictions of Complex Quantities from Differentiable Networks | Malenfant-Thuot, Olivier; Ryczko, Kevin; Tamblyn, Isaac; Cote, Michel | We are working on a method to optimize the data generation of these structures and the training of models in a single fully machine learned workflow, aiming to reduce the number of data points needed and the biases they carry. | Session 42: Machine Learning for Quantum Matter |

763 | Mitigating sign problem by automatic differentiation | Wan, Zhouquan; Zhang, Shixin; Yao, Hong | Here, we propose a general framework using automatic differentiation (AD) to automatically search for the best continuously-parameterized QMC scheme, which we call “automatic differentiable sign mitigation” (ADSM). | Session 42: Machine Learning for Quantum Matter |

764 | Self-learning projective quantum Monte Carlo simulations guided by restricted Boltzmann machines | Inack, Estelle | In this work, we present a novel method that uses unsupervised machine learning techniques to combine the two steps above. | Session 42: Machine Learning for Quantum Matter |

765 | Improving training schemes for encoding quantum states on neuromorphic hardware | Klassert, Robert; Czischek, Stefanie; Baumbach, Andreas; Gärttner, Martin; Gasenzer, Thomas | Here we aim to improve the training scheme used in this work and explore applications to larger classes of states. | Session 42: Machine Learning for Quantum Matter |

766 | Neural networks for atomistic modelling – are we there yet? | Kucukbenli, Emine | In this talk, we will give an overview of the current state of affairs of the field, in particular for approaches that attempt to bypass the quantum mechanical simulations. | Session 42: Machine Learning for Quantum Matter |

767 | Finding Symmetry Breaking Order Parameters with Euclidean Neural Networks | Smidt, Tess; Geiger, Mario; Miller, Benjamin | We demonstrate that symmetry equivariant neural networks uphold Curie’s principle and can be used to articulate many symmetry-relevant scientific questions into simple optimization problems. | Session 42: Machine Learning for Quantum Matter |

768 | Machine learning dielectric screening for the simulation of excited state properties of molecules and materials | Dong, Sijia; Govoni, Marco; Galli, Giulia | We present an approach to improve the efficiency of first principles calculations of absorption spectra of complex materials at finite temperature, based on the solution of the Bethe-Salpeter Equation in finite-field (FF) [1]. | Session 42: Machine Learning for Quantum Matter |

769 | Generative Model Learning For Molecular Electronics | Mitchell, Andrew; Rigo, Jonas; Sen, Sudeshna | No single theoretical method can treat the low-temperature physics of such systems exactly. | Session 42: Machine Learning for Quantum Matter |

770 | An assessment of the structural resolution of various fingerprints commonly used in machine learning | Parsaeifard, Behnam; De, Deb; Christensen, Anders; Faber, Felix; Kocer, Emir; De, Sandip; Behler, Jorg; Von Lilienfeld, O.; Goedecker, Stefan A | In this work, we compare the performance of fingerprints based on the Overlap Matrix(OM), the Smooth Overlap of Atomic Positions (SOAP), Behler-Parrinello atom-centered symmetry functions (ACSF), modified Behler-Parrinello symmetry functions (MBSF) used in the ANI-1ccxpotential and the Faber-Christensen-Huang-Lilienfeld (FCHL) fingerprint under various aspects. | Session 42: Machine Learning for Quantum Matter |

771 | Vestigial nematic order in Pd-RTe3 studied using X-ray diffraction TEmperature Clustering (X-TEC) | Mallayya, Krishnanand; Matty, Michael; Straquadine, Joshua; Krogstad, Matthew; Osborn, Raymond; Rosenkranz, Stephan; Fisher, Ian; Kim, Eun-Ah | Here, we use diffuse x-ray scattering to study the effects of Pd-intercalation, which introduces controlled disorder, on CDW formation in ErTe3, a weakly orthorhombic material for which CDW fluctuations are present in both in-plane directions. | Session 42: Machine Learning for Quantum Matter |

772 | Reactive Machine Learning Potential Models for the NO Formation Reaction | Johannesen, Andrew; Goodpaster, Jason | In this work, we produce machine learning potentials for CO 2, O 2, N 2, and NO, with the goal of modeling reactive equilibria between the latter three species. | Session 42: Machine Learning for Quantum Matter |

773 | Achieving Smaller Effective Spot Sizes in nano-ARPES with Machine Learning | Stansbury, Conrad; Lanzara, Alessandra | We demonstrate that convex optimization and machine learning enhanced nano-ARPES allows for resolving the individual contributions of sub-beam domains to the ARPES spectra of discrete domain patterned materials. | Session 42: Machine Learning for Quantum Matter |

774 | INVESTIGATING BAND GAP DIRECTNESS USING MACHINE LEARNING | Ogoshi de Melo, Elton; Popolin Neto, Mário; Mera Acosta, Carlos; M. Nascimento, Gabriel; Rodrigues, João; N. Oliveira Jr., Osvaldo; V. Paulovich, Fernando; M. Dalpian, Gustavo | Using all semiconductors’ band structures from Materials Project, a total of 18,372 materials, we have used classification Machine Learning methods for general prediction of band gap directness and, more importantly, for extraction of interpretable knowledge of direct-indirect transitions. | Session 42: Machine Learning for Quantum Matter |

775 | Unsupervised machine learning of quantum phase transitions using diffusion maps | Lidiak, Alex | Unsupervised machine learning methods are particularly promising in overcoming this challenge. | Session 42: Machine Learning for Quantum Matter |

776 | Learning Algorithms for Control and Characterization of Quantum Matter | Greplova, Eliska; Jin, Guliuxin; Valenti, Agnes; Bucko, Jozef; Romero, Imelda; Schäfer, Frank; Huber, Sebastian | In this presentation, I will discuss how learning algorithms can be used efficiently for this task. | Session 42: Machine Learning for Quantum Matter |

777 | Deep neural networks for quantum state characterization, part 1: classification | Ahmed, Shahnawaz; Muñoz, Carlos Sánchez; Nori, Franco; Frisk Kockum, Anton | We discuss the problem of quantum state characterization in the context of discriminative modelling. | Session 42: Machine Learning for Quantum Matter |

778 | Deep neural networks for quantum state characterization, part 2: reconstruction | Ahmed, Shahnawaz; Muñoz, Carlos Sánchez; Nori, Franco; Frisk Kockum, Anton | Generative models based on deep neural networks attempt to learn an underlying distribution for observed data. | Session 42: Machine Learning for Quantum Matter |

779 | Chebyshev expansion of spectral functions using restricted Boltzmann machines | Chen, Hongwei; Hendry, Douglas; Weinberg, Phillip; Feiguin, Adrian | We hereby present a variational approach based on a Chebyshev expansion of the spectralfunction and a neural network representation for the wave functions. | Session 42: Machine Learning for Quantum Matter |

780 | Correlator Convolutional Neural Networks: An Interpretable Architecture for Image-like Quantum Matter Data | Miles, Cole; Bohrdt, Annabelle; Wu, Ruihan; Chiu, Christie; Xu, Muqing; Ji, Geoffrey; Greiner, Markus; Weinberger, Kilian; Demler, Eugene; Kim, Eun-Ah | Our approach is applicable to arbitrary lattice data, paving the way for new physical insights from machine learning studies of experimental and numerical data. | Session 42: Machine Learning for Quantum Matter |

781 | Variational optimization in the AI era | Clark, Bryan | We will describe these advancements and our effort to push forward, in the age of AI, the variational approach to the quantum many body problem. | Session 42: Machine Learning for Quantum Matter |

782 | Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks | Spencer, James; Pfau, David; Botev, Aleksander; G. de G. Matthews, Alexander; Foulkes, W Matthew | We show that deep neural networks can learn the ground state wavefunction of chemical systems given only the positions and charges of the nuclei using variational Monte Carlo[4]. | Session 42: Machine Learning for Quantum Matter |

783 | Fermionic lattice models with first-quantized deep neural-network quantum states | Robledo Moreno, Javier; Stokes, James; Pnevmatikakis, Eftychios; Carleo, Giuseppe | In this talk I will describe first-quantized deep Neural-Network techniques for analyzing strongly coupled fermionic systems on the lattice. | Session 42: Machine Learning for Quantum Matter |

784 | Approaching exact solutions of the electronic Schrödinger equation with deep quantum Monte Carlo | Hermann, Jan; Schätzle, Zeno; Noe, Frank | Here, we present PauliNet, a deep-neural-network architecture that includes the Hartree–Fock solution and exact cusp conditions as a baseline, and uses the Jastrow factor and backflow transformation as entry points for a graph neural network which ensures permutational antisymmetry. | Session 42: Machine Learning for Quantum Matter |

785 | Unitary quantum process tomography by time-delayed measurements | Dietrich, Felix; Lopez Gutierrez, Irene; Mendl, Christian | In this work, we investigate an approach based on the Takens and Ruelle time-delay embedding to learn the Hamiltonian from quantum measurements. | Session 42: Machine Learning for Quantum Matter |

786 | Closed-loop discovery of optimal materials using artificial intelligence | Aykol, Muratahan | In this talk, I will present how closed-loop research systems that build on past data and knowledge, automated experiments/computations and automated decision-making can be designed, tested and deployed to solve certain discovery problems in materials science through iterative, sequential optimization. | Session 42: Machine Learning for Quantum Matter |

787 | Interpretable and unsupervised phase classification based on averaged input features | Arnold, Julian; Schäfer, Frank; Zonda, Martin; Lode, Axel | Here, we present a physically motivated, computationally cheap, unsupervised, and interpretable method to infer phase boundaries from data [1]. | Session 42: Machine Learning for Quantum Matter |

788 | Exploration of Topological Metamaterial Band Structures and Chern numbers using Deep Learning | Peano, Vittorio; Sapper, Florian; Marquardt, Florian | Recently, we have introduced a numerical method for band structure calculations based on deep neural networks (NNs). | Session 42: Machine Learning for Quantum Matter |

789 | Unsupervised learning of topological order | Dagnew, Gebremedhin; Myers, Owen; Herdman, Chris; Haywards, Lauren | In particular, we apply dimensional reduction algorithms such as principal component analysis, clustering algorithms such as k-means, and the internal cluster performance metric known as silhouette analysis directly to raw spin configurations sampled from Monte Carlo simulations. | Session 42: Machine Learning for Quantum Matter |

790 | Machine learning augmented neutron and x-ray scattering for quantum materials | Li, Mingda | In this presentation, I will offer three examples from our works to introduce how ML can augment the spectroscopy analysis, including elastic scattering (momentum-space), inelastic scattering (energy-space) and absorption spectroscopy (intensity-space). | Session 42: Machine Learning for Quantum Matter |

791 | Topological quantum phase transitions retrieved through unsupervised machine learning | Che, Yanming; Gneiting, Clemens; Liu, Tao; Nori, Franco | Here we show with several prototypical and relevant models that topological quantum phase transitions can indeed be automatically retrieved, with unsupervised machine learning, and requiring only a very limited number of hyperparameters. | Session 42: Machine Learning for Quantum Matter |

792 | Machine learning dynamics of phase separation in correlated electron magnets | Zhang, Puhan; Saha, Preetha; Chern, Gia-Wei | Here we show that linear-scaling exchange field computation can be achieved using neural networks trained by datasets from exact calculation on small lattices. | Session 42: Machine Learning for Quantum Matter |

793 | Machine learning spectral indicators of topology | Andrejevic, Nina; Andrejevic, Jovana; Rycroft, Christopher; Li, Mingda | Here, we study the effectiveness of XAS as a predictor of topology using machine learning methods to disentangle key structural information from the complex spectral features. | Session 42: Machine Learning for Quantum Matter |

794 | AI-guided engineering of nanoscale topological materials | Srinivasan, Srilok; Cherukara, Mathew; Eckstein, David; Avarca, Anthony; Sankaranarayanan, Subramanian; Darancet, Pierre | As of today, we have identified 224,071 new topological nanoribbons using our framework [6]. | Session 42: Machine Learning for Quantum Matter |

795 | Automatic Learning of Topological Phase Boundaries | Kerr, Alexander; Jose, Geo; Riggert, Colin; Mullen, Kieran | In this article we introduce a heuristic that requires no such tuning. | Session 42: Machine Learning for Quantum Matter |

796 | Calculating the entropy of physical systems with Machine Learning | Bar-Sinai, Yohai | We present a novel method, termed MICE (Machine-learning Iterative Calculation of Entropy) for calculating the entropy by iteratively dividing the system into smaller subsystems and estimating the mutual information between each pair of halves. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

797 | Predicting Erosion Channel First Passage with Machine Learning | Khor, Isaac; Han, Li; Kudrolli, Arshad | We investigate statistical and machine learning approaches to predicting erosive headward growth in rivers with bimodal source distributions. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

798 | Machine Learning Prediction of Avalanche-like Events in Knitted Fabric | Douin, Adèle; Lechenault, Frederic; Bruneton, Jean-Philippe | We study the feasibility of predicting quantities such as next event amplitude or fault failure times by training a Neural Network algorithm to infer information from a series of past force signal and deformation field. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

799 | What makes a clog: characterizing 2D granular hopper flows using machine learning methods | Hanlan, Jesse; Durian, Douglas | We use a vertical, 2D hopper to image and track individual states, a new protocol to isolate unique configurations, and a novel machine learning analysis to leverage all the data, whether it is flowing or clogging. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

800 | Predicting Plasticity in 3D Model Glasses Using the Local Yield Stress Method | Ruan, Dihui; Patinet, Sylvain; Falk, Michael | We apply the LYS method to 3D Kob-Anderson glasses each with one million atoms in a ~ simulation box. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

801 | Predicting nonlinear stochastic and quantum dynamics without PDEs | Hastewell, Alasdair; Dunkel, Jorn | Here, we introduce a method that skips the model formulation step of the traditional prediction pathway by directly discovering the fundamental bases from data through an interpretable matrix factorization. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

802 | Soft Matter Physics for Machine Learning: Dynamical loss functions | Ruiz Garcia, Miguel; Zhang, Ge; Schoenholz, Sam; Liu, Andrea | So far, most effort has focused on improving the algorithm (e.g. stochastic gradient descent). | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

803 | Large-scale visualization with machine learning of dislocation networks in colloidal single crystals | Svetlizky, Ilya; Kim, Seongsoo; Pahng, Seong Ho; Curatolo, Agnese; Brenner, Michael; Weitz, David; Spaepen, Frans | To visualize the large-scale collective dislocation dynamics in colloidal single crystals, we developed a laser diffraction imaging technique inspired by the classical TEM imaging methods in atomic systems. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

804 | Statistical properties of ridge networks in crumpled sheets | CVeghes@clarku.edu, Catalin; Han, Li; Kudrolli, Arshad | We study a folding model of crumpled paper using a flat folding and d-fold algorithm introduced by Hofmann, et al. (2019). | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

805 | Machine Learning of Mechanisms in Combinatorial Metamaterials | van Mastrigt, Ryan; Coulais, Corentin; Van Hecke, Martin; Dijkstra, Marjolein | Here we employ machine learning techniques to explore combinatorial metamaterial design. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

806 | Simplifying Physics Informed Neural Networks in case of periodicity to address low quality and sparse data while solving differential equations : an application in fluid dynamics. | Raynaud, Gaétan; Gosselin, Frederick; Houde, Sébastien | To tackle that issue in the presence of periodic dynamics, we introduce ModalPINN where a truncated Fourier decomposition is enforced directly into the neural network’s structure. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

807 | Neuromorphics for network inference: new techniques and validation in opto-electronic experiments | Banerjee, Amitava; Hart, Joseph; Roy, Rajarshi; Ott, Edward | We devise a machine learning technique to solve the general problem of inferring network links with time-delays purely from time-series data of the network nodal states. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

808 | Reconstruction of Protein Structures from Single-Molecule Time Series | Topel, Maximilian; Ferguson, Andrew | Applying Takens’ Theorem and tools from statistical mechanics, manifold learning, neural networks, and graph theory, we establish an approach Single-molecule TAkens Reconstruction (STAR) to learn this Jacobian and reconstruct all atom trajectories from experimentally-measurable scalar observables. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

809 | Deep learning enabled wavefront shaping in complex cavities with a binary tunable metasurface | Frazier, Benjamin; Antonsen, Thomas; Anlage, Steven | In this work, we show how deep learning can be leveraged to optimize the metasurface commands without relying on a blind iterative optimization approach. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

810 | Self-learning machines based on time reversal | Lopez Pastor, Victor; Marquardt, Florian | We introduce a general scheme to use any time-reversible Hamiltonian system as a self-learning machine. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

811 | Learning active hydrodynamics from particle simulations | Supekar, Rohit; Song, Boya; Hastewell, Alasdair; Mietke, Alexander; Dunkel, Jorn | Here, we present a framework that leverages sparse regression learning algorithms to discover PDE models from coarse-grained microscopic data, while incorporating the relevant physical symmetries. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

812 | Machine learning active-nematic hydrodynamics | Colen, Jonathan; Han, Ming; Zhang, Rui; Redford, Steven; Lemma, Linnea; Morgan, Link; Ruijgrok, Paul; Adkins, Raymond; Bryant, Zev; Dogic, Zvonimir; Gardel, Margaret; De Pablo, Juan; Vitelli, Vincenzo | Hydrodynamic theories effectively describe many-body systems out of equilibrium in terms of a few macroscopic parameters. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

813 | Tracking Islands on Smectic Bubbles using Machine Learning | Chowhury, Ravin; Hedlund, Eric; Green, Adam; Park, Cheol; MacLennan, Joseph; Clark, Noel | We apply modern advances in deep learning to identify and track these islands in a novel way. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

814 | Data-Driven Classical Density Functional Theory: A Case for Physics Informed Learning | Yatsyshin, Petr; Kalliadasis, Serafim; Duncan, Andrew | In the present talk we explore the synthesis of both these paradigms, applied to modelling classical many-body systems. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

815 | Extracting Dynamical laws in Dusty Plasmas using Machine Learning | Yu, Wentao; Gogia, Guram; Burton, Justin | Instead, simulated data with known underlying governing equations are used to train models. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

816 | Learning the Constitutive Relation of Polymeric Flows with Memory | Seryo, Naoki; Sato, Takeshi; Molina, John; Taniguchi, Takashi | We develop a learning strategy to infer the constitutive relation for the stress of polymeric flows with memory. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

817 | Defect Annihilation in Liquid Crystal Physics: Using Deep Learning to Probe the Dynamics of Defects | Green, Adam; Chowdhury, Ravin; Minor, Eric; Howard, Stian; Park, Cheol; Clark, Noel | In this work, we apply these machine learning methods to analyze high-speed microscopy images of defect annihilation in quenched films. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

818 | Machine Learning approach to the discrimination of phospholipid gel and fluid states in lipid bilayers. | Walter, Vivien; Ruscher, Céline; Marques, Carlos; Benzerara, Olivier; Thalmann, Fabrice | The two-states model of the phospholipid gel-fluid transition was introduced in the late seventies, and is still routinely used to interpret calorimetric data in the field of lipid membranes [1]. | Session 43: Machine Learning in Nonlinear Physics and Mechanics |

819 | Chemistry under high pressure | Miao, Maosheng | In this talk, I will outline the novel compounds and the new chemical phenomena within one conceptual framework based on the change of quantum states of electrons under high pressure. | Session 44: Matter in Extreme Environments: Novel Chemistry |

820 | Structure of amorphous non-molecular CS2 at high pressure – experiment and simulation | Yan, Jinwey; Tóth, Ondrej; Xu, Wan; Liu, Xiao-Di; Gregoryanz, Eugene; Dalladay-Simpson, Philip; Santoro, Mario; Gorelli, Federico; Martonak, Roman | Here we show, combining new Raman, IR and XRD data for pressures up to 40 GPa with ab initio and machine-learned potential simulations, that the structure of BBP is different. | Session 44: Matter in Extreme Environments: Novel Chemistry |

821 | Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides | Bi, Tiange; Zurek, Eva | Herein, we analyze the bonding and electronic structures of these phases as a function of the metal atom, and determine the factors important for superconductivity. | Session 44: Matter in Extreme Environments: Novel Chemistry |

822 | Superconductivity in sodalite-like yttrium hydride clathrates | Heil, Christoph; di Cataldo, Simone; Bachelet, Giovanni; Boeri, Lilia | Motivated by the discovery of near-room-temperature superconductivity in the sodalite-like clathrate hydride LaH10, we report ab initio calculations of the superconducting properties of two closely related hydrides YH6 and YH10 [1], for which an even higher Tc has been predicted. | Session 44: Matter in Extreme Environments: Novel Chemistry |

823 | Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride | Errea, Ion | Here we show that quantum atomic fluctuations stabilize in this pressure range a high-symmetry Fm-3m crystal structure consistent with experiments. | Session 44: Matter in Extreme Environments: Novel Chemistry |

824 | Crystal Structure and Reflectivity of Laser Ramp-Compressed Sodium | Polsin, Danae; Collins, Gilbert; Gong, Xuchen; Crandall, Linda; Paul, Reetam; Huff, Margaret; Rygg, James; Burns, Stephen; Zurek, Eva; Wang, Xiaoyu; Eggert, Jon; Jenei, Amy; McMahon, Malcolm | We show the highest-pressure solid x-ray diffraction and reflectivity data on Na to date. | Session 44: Matter in Extreme Environments: Novel Chemistry |

825 | The change of basic chemical behavior of elements under high pressure | Sun, Yuanhui; Miao, Maosheng | [1] Besides, we found that Hg in Hg-F compounds transfers charge from the d orbitals to F atoms, thus behaving as a transition metal. | Session 44: Matter in Extreme Environments: Novel Chemistry |

826 | The Van Der Waals Radii at High Pressure and the Atoms-Under-Pressure Database | Rahm, Martin; Ångqvist, Mattias; Rahm, J.; Erhart, Paul; Cammi, Roberto | We describe a quantum mechanical model for calculating van der Waals radii of non-reactively compressed atoms. | Session 44: Matter in Extreme Environments: Novel Chemistry |

827 | Theoretical Prediction of Superhard Materials with the XtalOpt Evolutionary Algorithm | Wang, Xiaoyu; Zurek, Eva; Proserpio, Davide | The XtalOpt evolutionary algorithm for crystal structure prediction has been extended to enable the prediction of materials with specific properties. | Session 44: Matter in Extreme Environments: Novel Chemistry |

828 | Shared structural motifs and bonding in new families of boron structures found via XtalOpt evolutionary algorithm | Hilleke, Katerina; Zurek, Eva | In an attempt to clarify potential metastable structural adaptations of boron at high pressures, crystal structure searches were performed at 100 GPa using the XtalOpt evolutionary algorithm. | Session 44: Matter in Extreme Environments: Novel Chemistry |

829 | Understanding Matter at Superdense and Warm Conditions* | Hu, Suxing | In this talk, we will cover the recent progress in understanding the physics of matter in such extreme environments through both computational and experimental studies. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

830 | Prediction of a temperature-induced phase transition in Mg2GeO4 by first principles | Umemoto, Koichiro; Wentzcovitch, Renata | Here we present a first principles prediction of a temperature-induced phase transition in I-42d-type Mg 2GeO 4, a low-pressure analog [1] of ultrahigh pressure phase of Mg 2SiO 4 [2]. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

831 | Dense and metallic nitric sulfur hydrides | Li, Xiaofeng; Conway, Lewis; Miao, Maosheng; Hermann, Andreas | We identify four stable compositions, two of which, (H 2S)(NH 3) and (H 2S)(NH 3) 4, are stable in a sequence of structures to the Mbar regime. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

832 | Prediction of crystal structures and motifs in the Fe-Mg-O system under Earth’s core pressures | Wang, Renhai; Sun, Yang; Zheng, Feng; Fang, Yimei; Zhang, Feng; Wu, Shunqing; Lin, Zijing; Wang, Cai-Zhuang; Wentzcovitch, Renata; Ho, Kai-Ming | Here, we use the adaptive genetic algorithms (AGA) to search for and study the crystal structure of Fe xMg yO z phases in a wide range of stoichiometries at 200 GPa and 350 GPa. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

833 | Comparison of DFT-based methods for electronic stopping in warm dense aluminum | Kononov, Alina; Hentschel, Thomas; Cangi, Attila; Baczewski, Andrew; Hansen, Stephanie | In this talk, we benchmark AA against TDDFT for the case of electronic stopping of protons in aluminum at solid density and temperatures ranging from 100 K to 10 eV/k B. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

834 | Phase relations in iron monoxides from LDA + Usc calculations | Sun, Yang; Cococcioni, Matteo; Wentzcovitch, Renata | Using the LDA+U sc method, we present calculation phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

835 | On High Pressure Ammonium Fluoride, Its Ice Analogues, Hydrates and Hydrides. | Conway, Lewis; Brown, Katherine; Hermann, Andreas; Loveday, John | We therefore explore NH 4F up to 300 GPa by structure searching to compare how far the analogy holds, and report new close packed high-pressure phases of NH 4F that become stable above 80 GPa. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

836 | Spin state and structural stability of ferropericlase up to 3 Mbar | Wan, Tianqi; Sun, Yang; Wentzcovitch, Renata | Here, we present an LDA+U sc study of Fp’s structure and spin state from 200 GPa to 3 TPa and iron concentrations, x Fe, varying from ~3% to ~12%. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

837 | Iron oxide motifs and structures from 0.1 to 3 TPa | Zheng, Feng; Sun, Yang; Wang, Renhai; Fang, Yimei; Zhang, Feng; Wu, Shunqing; Wang, Cai-Zhuang; Wentzcovitch, Renata; Ho, Kai-Ming | In this study, we use the adaptive genetic algorithm (AGA) to investigate the structure of iron oxides throughout a wide range of stoichiometries (0.25 < x O < 0.8) and pressures (P = 0.1, 1.0, and 3.0 TPa). | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

838 | Anharmonic thermodynamic properties of cubic CaSiO3 perovskite from phonon quasiparticles | Zhang, Zhen; Wentzcovitch, Renata | Here we present an ab initio study of the thermodynamic properties of cCaPv over the pressure and temperature range of the lower mantle. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

839 | Prediction of Fe-Mg and Fe-Mg-O compounds at exoplanetary interior pressures | Fang, Yimei; Sun, Yang; Wang, Renhai; Zheng, Feng; Zhang, Feng; Wu, Shunqing; Wang, Cai-Zhuang; Wentzcovitch, Renata; Ho, Kai-Ming | Here, we use the adaptive genetic algorithm (AGA) to predict several unreported stable crystalline phases in the binary Fe-Mg and ternary Fe-Mg-O systems up to pressures at 1 TPa and 3 TPa. | Session 45: Matter in Extreme Environments: Planetary and Geological Materials |

840 | Pressure induced insulator to metal crossover in van der Waals ferromagnet CrGeTe3 | Bhoi, Dilip; Zhang, Yufeng; Gouchi, Jun; Hasegawa, Takumi; Ogita, Norio; Kim, Kee Hoon; Uwatoko, Yoshiya | In this work, we have constructed a pressure-temperature electronic phase diagram of CrGeTe 3 based on the magnetic susceptibility, χab, resistivity ρab, and Raman spectroscopy data. | Session 46: Matter in Extreme Environments: Quantum Materials |

841 | Evolution of Structural, Magnetic and Electronic Properties with Pressure in TMPX3 van-der-Waals Compounds | Deng, Shiyu; Artacho, Emilio; Coak, Matthew; Jarvis, David; Hamidov, Hayrullo; Liu, Cheng; Haines, Charles; Pickard, Chris; Wildes, Andrew; Saxena, Siddharth | Our recent studies[1-3] have reported dimensionality crossover related pressure-induced insulator-to-metal transitions and novel magnetic phases. | Session 46: Matter in Extreme Environments: Quantum Materials |

842 | Tuning magnetic and electronic properties in exotic silver(II) fluorides using external pressure and eitaxial strain | Grochala, Wojciech; Grzelak, Adam; Gawraczynski, Jakub; Derzsi, Mariana; Lorenzana, Josee; Yang, Xiaoping; Kurzydlowski, Dominik; Su, Haibin; Struzhkin, Viktor; Prakapenka, Vitali; Mazej, Zoran | Tuning magnetic and electronic properties in exotic silver(II) fluorides using external pressure and eitaxial strain | Session 46: Matter in Extreme Environments: Quantum Materials |

843 | Tuning dimensionality, magnetism and conduction in van-der-Waals Mott insulators | Jarvis, David; Coak, Matthew; Hamidov, Hayrullo; Wildes, Andrew; Paddison, Joseph; Liu, Cheng; Haines, Charles; Deng, Shiyu; Klotz, Stefan; Hansen, Thomas; Kozlenko, Denis; Park, Je-Geun; Saxena, Siddharth | We will present magnetic, structural and electrical transport results and compare the behaviour of Fe-, V-, Mn- and NiPS 3 as we tune them towards 3D structures – and Mott transitions from insulator to metal. | Session 46: Matter in Extreme Environments: Quantum Materials |

844 | Neutron Scattering Research on Quantum Materials under Pressure | dos Santos, Antonio | Here we will present the current suite of instrumentation available to research of quantum materials, including new developments in instrumentation and pressure devices. | Session 46: Matter in Extreme Environments: Quantum Materials |

845 | Hot Hydride Superconductivity above 550 K | Grockowiak, Audrey; Ahart, Muhtar; Helm, Toni; Garbarino, Gaston; Glazyrin, Konstantin; Coniglio, William; kumar, ravhi; Somayazulu, Maddury; Meng, Yue; Oliff, Morgan; Williams, Vaughan; Ashcroft, Neil; Hemley, Russell; Tozer, Stanley | We successfully synthesized a metallic La based superhydride from La metal and NH 3BH 3, and find an initial multi-step transition with a T c of 294K for the highest onset, in line with previous work[1],[2]. | Session 46: Matter in Extreme Environments: Quantum Materials |

846 | Theoretical Predictions of Ternary Hydrides Under Pressure | Geng, Nisha; Wang, Xiaoyu; Bi, Tiange; Redington, Morgan; Zurek, Eva | Inspired by the discovery of high temperature superconductivity in binary hydrides of sulphur and calcium, we considered a number of ternary systems containing these elements. | Session 46: Matter in Extreme Environments: Quantum Materials |

847 | High-pressure phase diagram of ferromagnetic superconductor Eu(Fe0.75Ru0.75)2As2 | Nix, Zachary; Zhao, Jiyong; Alp, Esen; Hu, Michael; Cao, Guang-Han; Bi, Wenli | High-pressure phase diagram of ferromagnetic superconductor Eu(Fe0.75Ru0.75)2As2 | Session 46: Matter in Extreme Environments: Quantum Materials |

848 | Superconductivity in elemental yttrium and yttrium superhydride bulk and film at high pressures | Buhot, Jonathan; Moulding, Owen; Muramatsu, Takaki; Osmond, Israel; Cross, Sam; Lord, Oliver; Friedemann, Sven | Here we demonstrate a new approach to synthesize YH x from an elemental yttrium film directly evaporated on the diamond anvil [1]. | Session 46: Matter in Extreme Environments: Quantum Materials |

849 | Cij: A Python code for thermoelasticity | Luo, Chenxing; Deng, Xin; Wang, Wenzhong; Wu, Zhongqing; Wentzcovitch, Renata | Here, we introduce the Cij package, a Python implementation of the SAM-Cij method. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

850 | Liquid liquid transitions and liquid electrides in the alkali metals | Naden Robinson, Victor; Scandolo, Sandro; Hermann, Andreas; Ackland, Graeme; Zong, Hongxiang; Ayrinhac, Simon; Antonangeli, Daniele; decremps, frederic | We have used atomistic simulations with both density functional theory and machine-learned potentials, as well as picosecond acoustic measurements. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

851 | pgm: A Python package for free energy calculation | Zhuang, Jingyi; Wang, Hongjin; Zhang, Qi; Zhang, Zhen; Wentzcovitch, Renata | Here we present a Python package, pgm, for free energy and thermodynamic property calculations. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

852 | Impact-induced chemistry and physics through high-energy ball milling | Dera, Przemyslaw | This presentation will discuss results of ball milling experiments with simple oxides such as GeO 2 and TiO 2, aimed at inducing structural phase changes, as well as mechanochemical solid state reactions leading to formation of olivine-type compounds. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

853 | Life in Extreme Environments: Material Properties of the Enzymes | Ichiye, Toshiko | To understand how the proteins necessary for life can function at extremes, we use a combination of molecular dynamics simulations of enzymes in aqueous solution, combined with experimental data, to understand how their material properties affect their biochemical activity. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

854 | Using liquid informed searches to predict high pressure and finite temperature phase transitions | Bonev, Stanimir | In this talk, I will discuss the use of structural information and/or sampling from liquid simulations to predict high pressure phase transitions and crystal structures at finite temperature conditions. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

855 | Direct Measurement of bulk temperature of Laser-compressed matter using Inelastic X-ray Scattering at X-ray Free Electron Lasers | McBride, Emma | Here, we present the development of a platform using inelastic X-ray scattering in a Johann geometry to measure temperature by the use of the principle of detailed balance. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

856 | Thermal gradient effect on the helium and intrinsic defects transport properties in Tungsten | Martinez Saez, Enrique; Mathew, Nithin; Perez, Danny; Wirth, Brian; Maroudas, Dimitrios | In this work, we use nonequilibrium molecular dynamics simulations to study the transport properties of He, and self-interstitial atoms in the presence of thermal gradients in tungsten. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

857 | Express: nonstop calculations with Quantum ESPRESSO | Zhang, Qi; Wang, Hongjin; Zhuang, Jingyi; da Silveira, Pedro; Wentzcovitch, Renata | Here we introduce Express, a new generation of workflows designed to facilitate calculations of the thermodynamic properties of materials. | Session 47: Matter in Extreme Environments: Theoretical and Experimental Advances |

858 | Addressing electrified metal-electrolyte interfaces with Non-Equilibrium Green’s Functions | Ordejon, Pablo; Febrer, Pol | We use the TranSIESTA method and code [1,2], developed within the SIESTA project [3]) to study problems involving steady-state non-equilibrium situations in nanoscale costrictions, where an external electric bias is applied between the two sides of the constriction, establishing a steady electric current. | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

859 | Demystifying the Stern layer at metal-electrolyte interface: Local dielectric constant, ion adsorption and partial charge transfer | Wang, Xuepeng; Wu, Jianzhong | In this work, we study the charging behavior of Ag (111) electrode in NaF aqueous solutions by a combination of experimental results with theoretical calculations based on the Gouy-Chapman–Stern (GCS) model, the classical density functional theory (cDFT), and the joint density functional theory (JDFT). | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

860 | Coulomb Screening Effects on Solvated Ions | Wills, Alec; Fernandez-Serra, Marivi | In an effort to model the effects of charge screening on ion pair stability, we present a linear response model that modifies the Coulomb potential and gives an alternate understanding of solvation transition barriers. | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

861 | First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods | Sundararaman, Ravishankar | I will present recent developments in continuum solvation methods that enable simultaneously accurate treatment of solid surfaces and molecules in electrochemical interfaces. | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

862 | Polarizable Classical Force Field to Describe the Water/Metal Interfaces in QM/MM Simulations of Electrochemical Interfaces | Gomes-Filho, Márcio; Olimpio Pereira, Aline; Pedroza, Luana; Feliciano, Gustavo; Coutinho-Neto, Maurício | Based on this, we develop suitable polarizable force fields to describe the water/metal interface. | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

863 | Photogenerated electron-hole charge separation in oxide perovskite [001] surfaces | Sharma, Vidushi; Bein, Benjamin; Lai, Amanda; Pamuk, Betul; Fernandez-Serra, Marivi; Dawber, Matthew | In this work, we focus on the overall water splitting reaction at SrTiO 3 [001] surfaces initiated by photogenerated electron-hole pairs. | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

864 | First principles molecular dynamics of electrified silicon/water interfaces | Ye, Zifan; Prominski, Aleksander; Tian, Bozhi; Galli, Giulia | We built an atomistic model of the hydrogenated Si(100) surface in contact with water and we carried out first principles simulations in the presence of an electric field aimed at understanding faradic and capacitive processes at the interface. | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

865 | Analytical form for polarization induced self-energy for ions in solution near rough substrates. | Solis, Francisco | This presentation considers the effect of roughness in near flat surfaces. | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

866 | Electrostatic wetting transition: charge inversion and like charge attraction | Agrawal, Nikhil; Wang, Rui | Here we develop a Gaussian fluctuation theory that self-consistently includes ion-ion correlations and excluded volume effect. | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

867 | Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO2)n for water splitting | Saini, Shikha; Bhattacharya, Saswata | Therefore, we have presented a suite of massively parallel cascade genetic algorithm to design N-doped (TiO 2) n clusters with desired properties: favorable formation energy, high vertical electron affinity (VEA), and low vertical ionization potential (VIP). | Session 48: Modeling the Electrochemical Interface and Aqueous Solutions |

868 | Ultrafast and non-linear optical studies of multiferroic BaTiO3-BiFeO3 and heterostructures based on ferroelectric Pb 0.52 Zr 0.48 TiO 3 | Herath Mudiyanselage, Rathsara; Magill, Brenden; Holleman, Jade; McGill, Stephen; Kang, Han-Byul; Kang, Min Gyu; Priya, Shashank; Stanton, Christopher; Khodaparast, Giti | In our work, we focused on probing ultrafast dynamics and nonlinear light-matter interactions in these structures. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

869 | Ferroelectric switching in the Aurivillius phase oxide SrBi2Ta2O9 from first principles | Pokhrel, Nabaraj; Nowadnick, Elizabeth | Here, we use density functional theory calculations and group theoretic analysis to explore symmetry-distinct intrinsic ferroelectric switching pathways of SrBi 2Ta 2O 9. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

870 | Giant Linear Magnetoelectric Effect at the Morphotropic Phase Boundary of Epitaxial Sr0.5Ba0.5MnO3 films | Bayaraa, Temuujin; Yang, Yurong; Ye, Meng; Bellaiche, Laurent | In this work, first-principles calculations are conducted to compute linear magnetoelectric coupling coefficients in epitaxial (001) Sr 0.5Ba 0.5MnO 3 films. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

871 | Pressure-induced metal-insulator transition in oxygen-deficient ferroelectrics | Xia, Chengliang; Chen, Yue; Chen, Hanghui | Our work shows that for LiNbO 3-type strong ferroelectrics, combining oxygen vacancies and pressure can lead to new phenomena and potential functions, in contrast to the harmful effects occurring to perovskite ferroelectric oxides such as BaTiO 3. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

872 | Optical and structural properties of type-II multiferroic candidates RbFe(AMO4)2 (A = Mo, Se, S) | Owen, Rachel; Drueke, Elizabeth; Albunio, Charlotte; Kaczmarek, Austin; Jin, Wencan; Obeysekera, Dimuthu; Cheong, Sang-Wook; Yang, Junjie; Cundiff, Steven; Zhao, Liuyan | Motivated by the search for type-II multiferroics, we present an optical study of a complex oxide family of type-II multiferroic candidates: RbFe(MoO 4) 2, RbFe(SeO 4) 2, and RbFe(SO 4) 2. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

873 | Magnetocapacitance Effect and Magnetoelectric Coupling in Type-II Multiferroic HoFeWO6 | Adnani Takantapeh, Moein; Gooch, Melissa; Deng, Liangzi; Agrestini, Stefano; Herrero-Martín, Javier; Wu, Hung-Cheng; Chang, Chung-Kai; Salavati-fard, Taha; Poudel, Narayan; García-Muñoz, José Luis; Daneshmandi, Samira; Wu, Zheng; Grabow, Lars; Lai, Yen-Chung; Yang, Hung-Duen; Pellegrin, Eric; Chu, Paul C. W. | We have studied the magnetocapacitance (MC) effect and magnetoelectric (ME) coupling in HoFeWO 6, a type-II multiferroic with an onset of electric polarization and an antiferromagnetic (AFM) ordering at the Neel temperature (T N) of 17.8 K. With a polar structure at room temperature, our X-ray diffraction measurements did not show any structural phase transition across T N, consistent with our density functional theory calculations. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

874 | Unconventional ferroelectricity from competing states in perovskites | Kotiuga, Michele | Using this methodology, I will briefly present a medium-throughput study of a number of perovskites. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

875 | Unique and unusual properties of layered ferrielectric CuInP2S6 – II. Experimental | Neumayer, Sabine; Tao, Lei; Brehm, John; O’Hara, Andrew; Si, Mengwei; Liao, Pai-Ying; Ye, Peide (Peter); McGuire, Michael; Susner, Michael; Pantelides, Sokrates; Maksymovych, Petro; Balke, Nina | Unique and unusual properties of layered ferrielectric CuInP2S6 – II. Experimental | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

876 | Unique and unusual properties of layered ferrielectric CuInP2S6 – I. Theory | Tao, Lei; Neumayer, Sabine; O’Hara, Andrew; Brehm, John; Maksymovych, Petro; Balke, Nina; Pantelides, Sokrates | By combining density-functional-theory calculations and piezoelectric-force-microscopy experiments (next abstract by S. Neumayer et al.), we demonstrate that CIPS features a quadruple-well potential with four polarization states, corresponing 1 to Cu atoms displacing within or just outside the CIPS layers. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

877 | Influence of Polarization, Strain, and Doping on the Magnetoelectric Properties of LSMO/PZT Interfaces: An Ab Initio Study | Acharya, Krishna; Vasiliev, Igor | We apply ab initio methods based on density functional theory to study the influence of polarization, strain, and doping on the magnetoelectric coupling at the (0,0,1) interface between PZT (PbZr0.2Ti0.8O3) and LSMO at three different doping levels (La0.8Sr0.2MnO3, La0.67Sr0.33MnO3, and La0.5Sr0.5MnO3). | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

878 | The Effect of Charge Doping on the Phase Stability and Polarization of Binary Oxide Ferroelectrics | Cao, Tengfei; Mishra, Rohan | We will present how the additional charges are accommodated in the structure, and their coupling with the polar and non-polar distortion modes. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

879 | Studying the Ferroelectric Domain Memory-Dependent Evolutions in Multiferroic BTO/CFO Janus Nanofibers Exploiting a Magnetic Field | Arash, Saba; Chavez, Bryan; Bauer, Matthew; Andrew, Jennifer; Crawford, Thomas; Wu, Yanwen | In this work to further explore this behavior, the ferroelectric domains are optically observed in BTO/CFO Janus nanofibers using magnetic polarization resolved second harmonic generation measurement technique. | Session 49: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics – 1 |

880 | Spin State Relaxation in Spin Crossover Molecules | Park, Haechan; Chen, Jia; Cheng, Hai-Ping | In this study, we aim to build a model in a simple and straightforward manner and solve a master equation within the reduced density matrix (RDM) formalism and the golden rule expression. | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

881 | Modeling Harmonic and Anharmonic Spin-Vibron Coupling in the Fe3+ Molecular Magnetic | Dema, Karma; Pederson, Mark | We have performed frozen phonon calculations on the chiral Fe 3O(NC 5H 5) 3(O 2CC 6H 5) 6 molecular cation and determined magnetic changes as a function of phonon displacement. | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

882 | Spin-crossover in Molecules and Solids with a Low-cost, Well-behaved meta-GGA Density Functional | Trickey, Samuel; Mejia-Rodriguez, Daniel; Albavera Mata, Angel | Spin-crossover in Molecules and Solids with a Low-cost, Well-behaved meta-GGA Density Functional | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

883 | Electric field control of spins in piezoelectrics, ferroelectrics, molecules, and on surfaces | Ardavan, Arzhang | Electric field control of spins in piezoelectrics, ferroelectrics, molecules, and on surfaces | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

884 | Magnetic Properties of Frustrated Triangular Copper Based Qubits | Reyes, Ian; Hooshmand, Zahra; Pederson, Mark | Here we focus on the search for appropriate qubits, polymeric building blocks for quantum computers, that can effectively be implemented into such electronic systems. | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

885 | Competing Exchange Interactions and Multiferroic Behavior of a Molecule-Based Magnet | Fishman, Randy; Bai, Xiaojian; Garlea, Vasile; Hong, Tao; Fernandez-Baca, Jaime; Cao, Huibo; Tian, Wei; Lee, Minseong; Zapf, Vivien; Lee, Junhee; Clune, Amanda; Hughey, Kendall; Musfeldt, Janice | We evaluate the magnetic interactions in the low-field multiferroic phase by comparing inelastic neutron scattering spectra of a single crystal with a simple Heisenberg model containing five exchange interactions mediated by intermolecular hydrogen and halogen bonds. | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

886 | An umbrella for electron rain: Dependence of magnetization on the direction of alkane bridge | Hooshmand, Zahra; Johnson, Alexander; Dema, Karma; Pederson, Mark | Here, we present calculated results based on density functional theory for switching the magnetism of the Fe 3-graphene system by controlling the orientation of a mechanical charge-transfer bridge,CH 4 . | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

887 | Electric field control of single spins in oxide ferroelectric hosts | Leclerc, Nima; Inzani, Katherine; Das, Sujit; Laguta, Valentin; Ardavan, Arzhang; Pokhrel, Nabaraj; Nowadnick, Elizabeth; Ramesh, Ramamoorthy; Griffin, Sinead | Despite the successful scaling of CMOS transistor gate lengths below 10 nm, there has been a corresponding increase in losses as we approach the Boltzmann limit of current control. | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

888 | Magnetoelectric effect arising from a field-induced pseudo Jahn-Teller distortion in a rare-earth magnet | Lee, Minseong; Chen, Qiang; Choi, Eun Sang; Huang, Qing; Wang, Zhe; Ling, Langsheng; Qu, Zhe; Wang, Guohua; Ma, Jie; Aczel, Adam; Zhou, Haidong | In sharp contrast, here we identify CsEr(MoO4)2 as a magnetoelectric material without magnetic transition metal ions, thus ensuring that the Er ions play a key role in achieving this interesting property. | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

889 | Pressure-induced ferroelectric reentrance in a molecular magnet | Wu, Yan; Ding, Lei; Su, Na; Cheng, Yongqiang; Chakoumakos, Bryan; Tian, Wei; Sun, Young; Cheng, Jinguang; Cao, Huibo | The interplay of spin, charge and lattice under pressure in this molecular magnet system brings new insights into the study of multiferroics and new routes in designing multi-functional materials. | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

890 | Methodological Choices for the Spin-Crossover Energy: Mn(taa) as an Example | Albavera Mata, Angel; Mejia-Rodriguez, Daniel; Fonseca, Eric; Cheng, Dianteng; Cheng, H-P.; Trickey, Samuel; Hennig, Richard | With Mn(taa) as the example, we discuss the effects of DFA choice, dispersion corrections, whether and how to use Hubbard U corrections, and technical and procedural sensitivities and subtleties. | Session 50: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -3 |

891 | Perturbative approach to electrocaloric effects | Graf, Monica; Iniguez, Jorge | In this work we show that, by expressing EC temperature and entropy changes as Taylor series of the applied electric field, one can qualitatively predict and explain all EC effects observed in ferroelectric and antiferroelectric materials. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

892 | Deep Learning of Accurate Force Field of Ferroelectric HfO2 | Wu, Jing; Zhang, Yuzhi; Zhang, Linfeng; Liu, Shi | We developed a deep neural network-based interatomic force field of HfO2, enabling molecular dynamics simulations of this silicon-compitable ferroelectrics at large time and length scales. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

893 | Electron-electron correlations and Higher Harmonic generation in perovskite BaTiO3 | Alam, Didarul; Ud, Naseem; Gholam Mirzaeimoghadar, Shima; Chini, Michael; Turkowski, Volodymyr | We apply the Dynamical Mean-Field Theory+Time-Dependent Density-Functional Theory (DMFT+TDDFT) approach to study the role of strong electron-electron correlations in the high-order harmonic (HH) spectra in perovskite BaTiO 3. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

894 | Methods of Manipulating and Dynamics of Ferroic Order in BiFeO3 | Parsonnet, Eric; Caretta, Lucas; Qualls, Alexander; Gosavi, Tanay; Nikonov, Dmitri; Lin, Chia-Ching; Young, Ian; Bokor, Jeffrey; Martin, Lane; Ramesh, Ramamoorthy | Here we explore the switching dynamics of various ferroic orders in BiFeO3 and coupled BiFeO3/Ferromagnetic heterostructures as well as investigate ways to excite and manipulate low-energy excitations of ferroic order. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

895 | Reversible Redox Properties of Multiferroic Sr1-xBaxMn1-yTiyO2+d | Krivyakina, Elena; Kolesnik, Stanislaw; Li, Cheng; Dabrowski, Bogdan; Rosenkranz, Stephan; Chmaissem, Omar | We report the phase transformations under various conditions of manganese-based multiferroic perovskite materials with 6% titanium-doping at the magnetic B site in Sr 1-xBa xMn 1-yTi yO 2+ d (with d ~ 0.4 – 1). | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

896 | Switchable photovoltaic properties in PZT epitaxial thin films | Rani, Komalika | In this work, a careful study of the switchability of the PV properties of epitaxial lead zirconate titanate thin films has been conducted in order to investigate the role played by the ferroelectric polarization. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

897 | Enhanced Tunneling Electroresistance in MoS2-Hf0.5Zr0.5O2-W Heterojunctions | Chaudhary, Pradeep; Buragohain, Pratyush; Chouprik, Anastasia; Lipatov, Alexey; Sinitskii, Alexander; Zekenvich, Andrei; Gruverman, Alexei | Here, we report the polarization-controlled TER of up to 10 5 % in Hf 0. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

898 | Multiscale Electric Field Imaging in Ferroelectric Vortices | Addiego, Christopher; Gao, Wenpei; Pan, Xiaoqing | Using a highly convergent electron probe in a scanning transmission electron microscope with sub-Å resolution, we have studied the electric field at the scale of individual atoms and unit cells, revealing a different pattern in the local electric field than what is observed when using a nanometer scale probe. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

899 | Band-Mott mixing hybridizes the gap in Fe2Mo3O8 | Park, Kiman; Pascut, Gheorghe; Khanal, Ghanashyam; Yokosuk, Michael; Xu, Xianghan; Gao, Bin; Gutmann, Matthias; Litvinchuk, Alexander; Kiryukhin, Valery; Cheong, Sang-Wook; Vanderbilt, David; Haule, Kristjan; Musfeldt, Janice | We combine optical spectroscopy and first-principles electronic structure calculations to reveal the microscopic character of the charge gap in polar magnet Fe 2Mo 3O 8. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

900 | Theoretical investigation of ferroelectric switching in La-doped BiFeO3 | Fedorova, Natalya; Nikonov, Dmitri; Young, Ian; Iniguez, Jorge | We combine phenomenological Landau-Devonshire (LD) theory and density functional theory (DFT) to investigate the effect of La doping on the structural and dynamic properties of La xBi 1-xFeO 3 (LBFO). | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

901 | Optimization of artificial antiferroelectrics from second-principles simulations | Aramberri, Hugo; Fedorova, Natalya; Iniguez, Jorge | In this talk I will summarize our most recent findings. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

902 | Atomistic calculations of elastocaloric effects in ferroelectric materials | Murillo Navarro, Diana Elisa; Graf, Mónica; Iniguez, Jorge | Here we introduce a theoretical approach to compute and analyze the elastocaloric response from atomistic simulations and present our results for PbTiO 3. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

903 | Polarized Raman spectroscopy on epitaxial barium titanate thin films on silicon | Schmitt, Sebastian; Olaniyan, Israel Ibukun; Magen, Cesar; Schamm-Chardon, Sylvie; Dubourdieu, Catherine | Here we show, how a proper alignment of sample axis, polarizers and analyzers permits to fully suppress Raman scattering from the Si substrate and enables the recording of polarized Raman spectra from thin BTO films on Si. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

904 | Atomic and Electronic Structure Changes Underlying Votex Polarization Domains in Hexagonal RMnO3 | Tyson, Trevor; Liu, Sizhan; Sadowski, Jerzy; Newville, Matthew; Lanzirotti, Antonio; Cheong, Sang-Wook | Atomic and Electronic Structure Changes Underlying Votex Polarization Domains in Hexagonal RMnO3 | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

905 | Angular Dependence of Surface Energy with Crystal Directions of LiNbO3 (110) for Nano-BondingTM to Si and α-quartz SiO2 | Elison, Abbie; Sahal, Mohammed; Prakash, Shefali; Swaminathan, Srivatsan; Rane, Riley; Baker, Brian; Narayan, Saaketh; Kintz, Jacob; Yano, Aliya; Brimhall, Alex; Puglisi, Lauren; Culbertson, Robert; Herbots, Nicole | Instead, this work uses Nano-Bonding TM, 1 (NB) and Surface Energy Engineering to modify surface energies into ‘far-from-equilibrium’ states so that when nano-contacted, a 2D-precursor phase forms to catalyze bonding. | Session 51: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -4 |

906 | From magnetoelectric response to optical activity | Mahon, Perry; Sipe, John | We apply a microscopic theory of polarization and magnetization to crystalline insulators at zero temperature, and consider the orbital electronic contribution of the linear response to non-uniform and non-static electromagnetic fields. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

907 | Tunable, ferroelectricity-inducing, spin-spiral magnetic ordering in monolayer FeOCl | Bao, Deliang; O’Hara, Andrew; Pantelides, Sokrates | Using density functional theory, we demonstrate that SS ordering, found in bulk FeOCl, also exists in ML FeOCl whose synthesis was recently reported. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

908 | First experimental tests towards cavity-enhanced ferroelectricity | Korosec, Lukas; Fowlie, Jennifer; Mazza, Giacomo; Triscone, Jean-Marc | Our project aims to modify physical properties of functional materials using this phenomenon. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

909 | Band gap narrowing in ferroelastic twin walls at CaTiO3(001) surface | Barrett, Nicholas; Wu, Qiang; Martinotti, Dominique; Salje, Ekhard; Lubin, Christophe; Geneste, Gregory | Band gap narrowing in ferroelastic twin walls at CaTiO3(001) surface | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

910 | Photoinduced strain in ferroelectric-based cantilevers | Gable, Stéphane | In this work, the interplay between the electric polarization and the photoinduced strain is investigated in PZT epitaxial-based cantilevers. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

911 | Creation of a Monolayer Ferroelectric using Substitutional Impurities | Richardson, Nicholas; O’Hara, Andrew; Pantelides, Sokrates | We performed density-functional-theory calculations to explore inducing ferroelectricity through incorporation of isovalent substitutional impurities that are larger than the host atoms. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

912 | Low-Dimensional Noncollinear Ferroelectricity in Group-VI Oxyhalides | Lin, Ling-Fang; ZHANG, YANG; Moreo, Adriana; Dagotto, Elbio; Dong, Shuai | Low-Dimensional Noncollinear Ferroelectricity in Group-VI Oxyhalides | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

913 | Effects of ferroelectric displacement and octahedral rotations on the electronic structure of BiFeO3 | Laraib, Iflah; Carniero, Marciano; Janotti, Anderson | We find the band gap decreases from 3.4 eV for the R3c, to 2.9 eV for the R-3c, and to 1.6 eV for the cubic BiFeO 3, by significant lowering of the conduction band and slight raising of the valence band. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

914 | Circular photogalvanic effect in inversion symmetric crystal: the case of ferro-rotational order in Ta2NiSe5 | Jog, Harshvardhan; Harnagea, Luminita; Mele, Eugene; Agarwal, Ritesh | We use circular photogalvanic effect (CPGE), and by eliminating any lower-order contributions using symmetries of the system, show that ferro-rotational order can be directly probed. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

915 | Anisotropic and electric-field dependent heat conduction in CuO | Akopyan, Artem; Prasai, Narayan; Rebello, A.; Neumeier, John; Cohn, Joshua | b We will discuss the temperature and electric field dependent thermal conductivity (κ) measured on high-quality single crystals c along the principal crystallographic axes. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

916 | Phono-magnetic analogs to opto-magnetic effects | Juraschek, Dominik; Narang, Prineha; Spaldin, Nicola | Here, we theoretically describe phonon analogs of these effects, in which coherently excited infrared-active phonons replace photons in the scattering process, which is mediated through spin-phonon coupling. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

917 | A room-temperature ferroelectric semimetal | Sharma, Pankaj | Here, we provide evidence that native metallicity and ferroelectricity coexist in bulk crystalline van der Waals WTe2. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

918 | An investigation into the multiferroic properties of LuFe2O4 based systems under the influence of electron-hole doping | Das, Hena | We, therefore, have studied the bulk LuFe 2O 4 under the influence of electron-hole doping to gain further insight into the interesting quantum phenomena in these systems. | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

919 | Orbital Moment enhanced novel giant magnetoelectric of Fe2Mo3O8 | Zhang, Lunyong; Pascut, Gheorghe; Gao, Bin; Agrestini, Stefano; Valvidares, Manuel; hu, zhiwei; Cheong, Sang-Wook | To shed new light in this direction, we have investigated the electronic and magnetic properties of Fe 2Mo 3O 8 by element-selective X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism spectroscopy (XMCD). | Session 52: Multiferroics, Magnetoelectrics, Spin-Electric Coupling, and Ferroelectrics -5 |

920 | Multipolar magnetism in d-orbital systems: Crystal field levels, octupolar order, and orbital loop currents | Voleti, Sreekar; Maharaj, Dalini; Gaulin, Bruce; Luke, Graeme; Paramekanti, Arun | Our work highlights the intimate connection between the physics of heavy transition metal oxides and that of f-electron based heavy fermion compounds. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

921 | 4d/5d Row Transition Metal Oxide d-Orbital Systematics by X-Ray Absorption Near Edge Spectra (XANES) | Kurywczak, Eric; Sahiner, Mehmet; Croft, Mark | We have used non-linear least-squares fitting across the near-edge region of various 4 d row and 5 d row TM oxides in order to investigate the systematics of their d-orbital occupancies and the XANES white line features for t 2g and e g symmetry orbitals. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

922 | Diamagnetic d10 and d0 cations direct magnetic interactions in double perovskites | Mustonen, Otto; Pughe, Charlotte; Walker, Helen; Mutch, Heather; Stenning, Gavin; Coomer, Fiona; Cussen, Edmund | Here we formulate simple rules for this d 10/d 0 effect in A 2B’B”O 6 double perovskite oxides. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

923 | Structural and magnetic properties in a planar antiferromagnet | Chen, Xiang; He, Yu; Wu, Shan; Song, Yu; Yuan, Dongsheng; Bourret-Courchesne, Edith; Ruff, Jacob; Islam, Zahir; Frano, Alex; Birgeneau, Robert | Our study presents valuable information for understanding the structural and magnetic properties in this new barium iridium oxides. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

924 | Competing magnetic interactions in Sr3(Ru1-xMnx)2O7 | Nepal, Roshan; Xing, Lingyi; Jin, Rongying | Competing magnetic interactions in Sr3(Ru1-xMnx)2O7 | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

925 | Large spin-driven dielectric response and magnetoelectric coupling in the buckled honeycomb Fe4Nb2O9 | Cao, Huibo; DING, LEI; Lee, Minseong; Choi, Eun Sang; Wu, Yan; Sinclair, Ryan; Chakoumakos, Bryan; Zhou, Haidong | By combining neutron and x-ray single crystal diffraction, we unambiguously determined its magnetic symmetry and studied the structural phase transition. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

926 | Interplay between local and itinerant magnetism in transition metal oxides: the role of anion magnetism | M J, Swamynadhan; Shin, Donghan; O’Hara, Andrew; Ghosh, Saurabh; Pantelides, Sokrates | We examine the local spin density of states, radial dependence of magnetization, and strain sensitivity. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

927 | Multipolar orders in d-orbital systems | Paramekanti, Arun | In this talk, I will discuss our recent theoretical proposal for Ising octupolar order in d-orbital systems, which explains a wide range of experiments in certain 5d transition metal oxides with spin-orbit coupling. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

928 | Neutron scattering study of Na2Co2TeO6 single crystals | Yao, Weiliang; Li, Yuan; Iida, Kazuki; Kamazawa, Kazuya | In this talk, we will present its magnetic excitation spectrum and make the comparison to other honeycomb magnets, in order to assess the prominence of Kitaev physics in this system. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

929 | Probing quantum spin liquids in equilibrium using the inverse spin Hall effect | Aftergood, Joshua; Takei, So | We propose a strongly spin-orbit coupled metal to quantum magnet bilayer as a probe of quantum magnets lacking long range magnetic order, e.g., quantum spin liquids (QSLs), via examination of the voltage noise spectrum in the metal layer. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

930 | Competing energetic states in γ-Fe2WO6 with strong spin-charge-lattice coupling | Sretenovic, Milos; Okamoto, Satoshi; Peiker, Gordon; Tang, Xudong; Zhang, Heda; Xu, CQ; Heitmann, Thomas; Dela Cruz, Clarina; Ke, Xianglin | We report magnetic and electronic properties of γ-Fe 2WO 6 via neutron powder diffraction measurements and first-principles density function theory calculations. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

931 | Structure of the magnetic order induced by Ti-doping in Sr2RuO4 | Zinkl, Bastian; Sigrist, Manfred | We consider a microscopic model for these two bands and explore the formation of magnetic order through doping with non-magnetic impurities. | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

932 | Competition of three-dimensional magnetic phases in Ca$_2$Ru$_{1-x}$Fe$_x$O$_4$: A structural perspective | Chi, Songxue; Ye, Feng; Cao, Gang; Cao, Huibo; Fernandez-Baca, Jaime | Competition of three-dimensional magnetic phases in Ca$_2$Ru$_{1-x}$Fe$_x$O$_4$: A structural perspective | Session 53: Multipolar and Novel Magnetic Orders in Complex Oxides |

933 | Direct Imaging of Orbitals in Quantum Materials: ground state and excited states | Tjeng, Liu; Leedahl, Brett; Amorese, Andrea; Sundermann, Martin; Yavas, Hasan; Gretarsson, Hlynur; Severing, Andrea; Haverkort, Maurits | Recently we have developed a new experimental method that can make a direct image of the ground state d-orbitals in transition metal compounds [1,2]. | Session 54: New Probes of Correlated Oxides |

934 | Acoustic Magnon hybridized with Orbital on Multiferroics Ba2MnGe2O7 | Hasegawa, Shunsuke; Hayashida, Shohei; Asai, Shinichiro; Matsuura, Masato; Masuda, Takatsugu | Here we demonstrate that the acoustic magnon in multiferroics Ba 2MnGe 2O 7 [1-3] is hybridized with orbitals by measuring the temperature variations of magnetization curves and neutron scattering spectra. | Session 54: New Probes of Correlated Oxides |

935 | Imaging the impact of atomic-scale disorder and temperature fluctuations on antiferromagnetic ordering in iridates | Zeljkovic, Ilija | We use spin-polarized scanning tunneling microscopy (SP-STM) to visualize spin-resolved modulations arising from the antiferromagnetic (AF) order in doped Mott insulators Sr 2IrO 4 and Sr 3Ir 2O 7. | Session 54: New Probes of Correlated Oxides |

936 | Onset of two-dimensional Stoner magnetism in cobalt arsenides | Ueland, Benjamin; Li, Bing; Pakhira, Santanu; Sapkota, Aashish; Nediadath Sathyanadhan, Sangeetha; Perring, Toby; Johnston, David; McQueeney, Robert | We find diffuse spin fluctuations giving rise to walls of magnetic scattering with similar anisotropy to that found for x = 0, however, the fluctuating moment is extremely weak. | Session 54: New Probes of Correlated Oxides |

937 | Strong fluctuations and itinerant magnetic frustration in a multiorbital model for SrCo2As2 | Nedic, Ana-Marija; Christensen, Morten Holm; Lee, Yongbin; Fernandes, Rafael; McQueeney, Robert; Ke, Liqin; Orth, Peter | To understand these puzzling observations, we investigate a realistic interacting multi-orbital model for SrCo2As2 that takes both Co d-orbitals and As p-orbitals into account. | Session 54: New Probes of Correlated Oxides |

938 | Coherent spin dynamic of strongly correlated defects in spin chains. | Bertaina, Sylvain; Soriano, Loic; zeisner, julian; kataev, Vladislav; Vezin, Hervé; Fourmigué, Marc; Orio, Maylis | We propose a new paradigm: a non-magnetic defect, like a break in the translational symmetry of Heisenberg’s spin chain, polarized many spins around it. | Session 54: New Probes of Correlated Oxides |

939 | Ultrafast Mid Infrared Pump-Optical Kerr Probe of Correlated Mott-Hubbard Antiferromagnets | Ali, Mustafa G; Kaj, Kelson; Ramaprasad, Varun; Zhang, Gufeng; Chen, Xiang; Seifert, Urban; Zhang, Jingdi; Cremin, Kevin; Balents, Leon; Wilson, Stephen; Averitt, Richard | We utilize intense ultrafast mid-infrared (mid-IR) circularly polarized pump pulses to preferentially excite spin degrees of freedom through coherent two-magnon excitation as measured via the magneto-optic Kerr effect using 800 nm pulses. | Session 54: New Probes of Correlated Oxides |

940 | Time-Domain THz studies of antiferromagnetic Bi2CuO4 | Bhandia, Rishi; Berry, Tanya; Phelan, William; McQueen, Tyrel; Armitage, Peter | We present the results of time-domain THz studies of single crystals of Bi2CuO4 grown via the traveling solvent technique in a laser floating zone furnace . | Session 54: New Probes of Correlated Oxides |

941 | High-resolution AC Calorimetry Measurement of Honeycomb magnet Na2Co2TeO6 | Hu, Zhenhai; Li, Yuan; Lin, Xi | We find an unexpected small heat-capacity peak at low temperature and in zero magnetic field. | Session 54: New Probes of Correlated Oxides |

942 | Magnetoelastic standing waves induced in UO2 by microsecond magnetic field pulses | Jaime, Marcelo; Schoenemann, Rico; Rodriguez, George; Rickel, Dwight; Balakirev, Fedor; McDonald, Ross; Evans, Jordan; Maiorov, Boris; Paillard, Charles; Bellaiche, Laurent; Salamon, Myron; Gofryk, Krzysztof | We performed magnetoelastic measurements of the piezomagnetic antiferromagnet UO 2 via the Fiber Bragg Grating method in pulsed magnetic fields up to 150 T generated by a single-turn coil setup. | Session 54: New Probes of Correlated Oxides |

943 | High-resolution angle-resolved photomission study of CeSb2 | Wang, Xiaoxiao; Chen, Xiaoyang; Fang, Yifei; Jin, Xiaobo; Xu, Haichao; Peng, Rui; Feng, Donglai | Here, we performed the angular-resolved photomission spectroscopy (ARPES) of CeSb 2 and obtained the 3D electronic structure of CeSb 2 for the first time by applying the changeable photon energy. | Session 54: New Probes of Correlated Oxides |

944 | Point Defect Management in III-Nitrides: A Systematic Approach | Collazo, Ramon; Reddy, Pramod; Washiyama, Shun; Kirste, Ronny; Mita, Seiji; Irving, Douglas; Sitar, Zlatko | Here, we demonstrate a systematic approach to point defect control by employing the defect formation energy as a tool through (a) chemical potential control and (b) Fermi level control. | Session 55: Nitride Semiconductors |

945 | Plasma frequency in doped highly mismatched alloys | Allami, Hassan; Krich, Jacob | We solve our model semi-analytically and show that interband effects of the upper split band bound the plasma frequency to be smaller than an effective band gap. | Session 55: Nitride Semiconductors |

946 | Influence of Surface Treatments on the Structure of GaN Layers | He, Jiaheng; Cheng, GuanJie; Zhang, Zhirong; Chen, Maggie; Frisone, Sam; Zimmerman, Alexandra; Naab, Fabian; Wang, Sizhen; Li, Bingjun; Han, Jung; Goldman, Rachel | To understand processing-structure-property relationships relevant to vertical GaN devices, we examine the influence of dry etching and metal-organic (MO) precursor treatment on the structure and properties of GaN substrates and epitaxial GaN layers. | Session 55: Nitride Semiconductors |

947 | Evidence of new point defects optical features in Zr-implanted polycrystalline AlN films | Aghdaei, Azin; Pandiyan, Rajesh; Ilahi, Bouraoui; Chicoine, Martin; El Gowini, Mohamed; Schiettekatte, François; G. Frechette, Luc; Morris, Denis | In this work, we have investigated the impact of thermal annealing gaseous atmosphere of argon, nitrogen, and forming gas on the structural and optical properties of thin polycrystalline AlN films subjected to high-energy implantation of zirconium ions. | Session 55: Nitride Semiconductors |

948 | Color tunability of light-emitting diodes based on Eu-doped GaN active layers | Austin, Hayley; Ortiz, Kelsey; Mitchell, Brandon; Tatebayashi, Jun; Fujiwara, Yasufumi; Dierolf, Volkmar R | We present a comparison of the predicted and experimentally observed behaviors and discuss extensions of the model and possibilities to extend the color coverages of the single-pixel LED. | Session 55: Nitride Semiconductors |

949 | Alloy-Limited Electron Mobility of AlGaN Evaluated by Unfolding the DFT Band Structure | Pant, Nick; Deng, Zihao; Kioupakis, Emmanouil | We introduce a method to calculate the quantum scattering lifetime, which appears as an energy broadening in the band structure, by unfolding the band structure from the supercell basis to the primitive-cell basis. | Session 55: Nitride Semiconductors |

950 | Semiconducting character of LaN: magnitude of the band gap, and origin of the electrical conductivity | Deng, Zihao; Kioupakis, Emmanouil | We investigate the electronic and defect properties of LaN with hybrid DFT calculations. | Session 55: Nitride Semiconductors |

951 | Defect engineering on demand in GaAsN nanowires by post-growth hydrogen irradiation | Gächter, Nadine; Blundo, Elena; Yukimune, Mitsuki; Zardo, Ilaria; Ishikawa, Fumitaro; Polimeni, Antonio; De Luca, Marta | Here, we report post-growth band-structure engineering in nanowires by mere exposition to low-energy ionized hydrogen gas. | Session 55: Nitride Semiconductors |

952 | Predictions for Yellow Luminescence In Cubic GaN Under Hydrostatic Pressure | Edwards, Arthur; Schultz, Peter; Dobzynski, Richard; Van Ginhoven, Renee; Pineda, Andrew | We report defect studies in cubic GaN using the local moment counter charge technique (LMCC) as a function of pressure, enabling experimental predictions for the behavior of the yellow luminescence. | Session 55: Nitride Semiconductors |

953 | Weak localization in compositionally graded AlxGa1-xN | Shafe, Abdullah; Al-Tawhid, Athby; Bagheri, Pegah; Reddy, Pramod; Mita, Seiji; Moody, Baxter; Collazo, Ramon; Sitar, Zlatko; Ahadi, Kaveh | We report on the observation of weak localization in the compositionally graded Al xGa 1-xN. | Session 55: Nitride Semiconductors |

954 | Doping-limitations of cubic boron nitride: effect of unintentional defects on shallow doping | Joshi, Tamanna; Kumar, Pankaj; Poudyal, Bipul; Russell, Sean; Dev, Pratibha | In this theoretical work, we study the reasons for doping-limitations, an acute issue in realizing cBN-based electronics. | Session 55: Nitride Semiconductors |

955 | The effective central charge of the measurement induced phase transition | Zabalo, Aidan; Gullans, Michael; Wilson, Justin; Vasseur, Romain; Ludwig, Andreas; Gopalakrishnan, Sarang; Pixley, Jed; Huse, David | In this talk, we will introduce a method to calculate the effective central charge of the logarithmic conformal field theory at the critical point. | Session 56: Noisy Intermediate Scale Quantum Computers |

956 | Quantum cellular automata part I: Entanglement, physical complexity, and Goldilocks rules | Hillberry, Logan; Jones, Matthew; Vargas, David; Rall, Patrick; Yunger Halpern, Nicole; Bao, Ning; Notarnicola, Simone; Montangero, Simone; Carr, Lincoln | In this talk we outline our QCA models and complexity analysis results for 1 dimensional systems. | Session 56: Noisy Intermediate Scale Quantum Computers |

957 | Quantum cellular automata part II: Robust complexity under analog and digital evolution in 1- and 2-dimensions | Jones, Matthew; Hillberry, Logan; Jones, Eric; Fasihi, Mina; Kapit, Eliot; Carr, Lincoln; Roushan, Pedram; Jiang, Zhang | We present 2- and 5-qubit gate decompositions of the aforementioned rules, and demonstrate the quantum digital evolution is resilient to depolarizing noise. | Session 56: Noisy Intermediate Scale Quantum Computers |

958 | Rodeo Algorithm for Quantum Computation | Watkins, Jacob | In my talk I will present a new approach to the problem of phase estimation, the Rodeo Algorithm, which can be viewed as a generalization of Kitaev’s original algorithm for QPE. | Session 56: Noisy Intermediate Scale Quantum Computers |

959 | Quantum Computation of Finite-Temperature Static and Dynamical Properties of Spin Systems Using Quantum Imaginary Time Evolution | Sun, Shi-Ning; Motta, Mario; Tazhigulov, Ruslan; Tan, Adrian; Chan, Garnet; Minnich, Austin | Developing scalable quantum algorithms to study finite-temperature physics of quantum many-body systems has attracted considerable interest due to recent advancements in quantum hardware. | Session 56: Noisy Intermediate Scale Quantum Computers |

960 | Quantum Computer Measurements of Phase Shifts Using Wavepacket Edge Time Delays | Gustafson, Erik; Zhu, Yingyue; Dreher, Patrick; Linke, Norbert; Meurice, Yannick | We present a method to extract the phase shifts using a wavepacket edge time delay resulting from a comparison of the real time evolution with and without a potential interaction. | Session 56: Noisy Intermediate Scale Quantum Computers |

961 | Qubit-efficient entanglement spectroscopy using qubit resets | Subasi, Yigit; Yirka, Justin | In this talk I will describe qubit-efficient quantum algorithms for entanglement spectroscopy that exploit the ability to measure and reinitialize subsets of qubits in the course of the computation. | Session 56: Noisy Intermediate Scale Quantum Computers |

962 | Quantum advantage for computations with limited space | Maslov, Dmitri; Kim, Jin-Sung; Bravyi, Sergey; Yoder, Theodore; Sheldon, Sarah | In this work, we theoretically prove and experimentally verify a new type of quantum advantage, where computational space is treated as a limited resource. | Session 56: Noisy Intermediate Scale Quantum Computers |

963 | The power of noisy random quantum circuits | Fefferman, Bill | In this talk, we discuss the computational difficulty of simulating random quantum circuit experiments from two perspectives: first we’ll talk about classical hardness evidence. | Session 56: Noisy Intermediate Scale Quantum Computers |

964 | Quantum error mitigation for fault-tolerant quantum computing | Suzuki, Yasunari; Endo, Suguru; Tokunaga, Yuuki | In this work, we show QEM can compensate dominant errors in FTQC without increasing the number of qubits. | Session 56: Noisy Intermediate Scale Quantum Computers |

965 | Noisy quantum simulators: theory of random perturbations and characterization of robust observables | Poggi, Pablo; Lysne, Nathan; Kuper, Kevin; Deutsch, Ivan; Jessen, Poul | Here, we study the effect of weak random perturbations of various kinds in the performance of a dynamical quantum simulator and establish a framework that links the robustness of the resulting expectation values to the spectral properties of the output observable. | Session 56: Noisy Intermediate Scale Quantum Computers |

966 | Quantum supremacy in driven quantum many-body systems | Tangpanitanon, Jirawat; Thanasilp, Supanut; Lemonde, Marc-Antoine; Dangniam, Ninnat; Angelakis, Dimitris | Here, we show that quantum supremacy can be obtained in generic periodically-driven quantum many-body systems. | Session 56: Noisy Intermediate Scale Quantum Computers |

967 | Neural network decoders on near term trapped-ion logical qubits | Obando Vargas, David; Lopez, Yefry; Gutierrez, Mauricio | Under this framework, we perform simulations of two promising distance-3 quantum error-correcting codes: the surface-17 and the Bacon-Shor codes, implemented on ion-traps with realistic noise sources. | Session 56: Noisy Intermediate Scale Quantum Computers |

968 | Large-Scale Simulation of Quantum Circuits via Tensor Network Contraction | Huang, Cupjin; Zhang, Fang; Newman, Michael; Cai, Junjie; Gao, Xun; Tian, Zhengxiong; Wu, Junyin; Xu, Haihong; Yu, Huanjun; Yuan, Bo; Szegedy, Mario; Shi, Yaoyun; Chen, Jianxin | In this work, we present a parallel tensor network contraction algorithm for quantum circuit simulations. | Session 56: Noisy Intermediate Scale Quantum Computers |

969 | Noise-Induced Barren Plateaus in Variational Quantum Algorithms | Wang, Samson; Fontana, Enrico; Cerezo, Marco; Sharma, Kunal; Sone, Akira; Cincio, Lukasz; Coles, Patrick | In this work, we rigorously prove a serious limitation for noisy VQAs, in that the noise causes the training landscape to have a barren plateau (i.e., vanishing gradient). | Session 56: Noisy Intermediate Scale Quantum Computers |

970 | Absence of Barren Plateaus in Quantum Convolutional Neural Networks | Pesah, Arthur; Cerezo de la Roca, Marco; Wang, Samson; Volkoff, Tyler; Sornborger, Andrew; Coles, Patrick | In this work, we rigorously analyze the gradient scaling for the parameters in the QCNN architecture. | Session 56: Noisy Intermediate Scale Quantum Computers |

971 | Numerical Simulation of Large Scrambling Quantum Circuits | Mandra, Salvatore; Marshall, Jeffrey; Kechedzhi, Kostyantyn | As part of my talk, I will introduce the scrambling circuits used in our simulations and the numerical techniques (both exact and approximate) used to verify and benchmark the Sycamore@Google quantum chip. | Session 56: Noisy Intermediate Scale Quantum Computers |

972 | Fermionic partial tomography via classical shadows | Zhao, Andrew; Rubin, Nicholas; Miyake, Akimasa | We propose a tomographic protocol for estimating any k-body reduced density matrix (k-RDM) of a fermionic state, a ubiquitous step in near-term quantum algorithms for simulating many-body physics, chemistry, and materials. | Session 56: Noisy Intermediate Scale Quantum Computers |

973 | Classical algorithms for quantum mean values | Bravyi, Sergey; Gosset, David; Movassagh, Ramis | In case (c) we give a linear-time algorithm for geometrically local circuits on a two-dimensional grid, which is based on a Monte Carlo method combined with Matrix Product State techniques. | Session 56: Noisy Intermediate Scale Quantum Computers |

974 | Quantum-enhanced analysis of discrete stochastic processes | Blank, Carsten; Park, Kyungdeock; Petruccione, Francesco | We propose a quantum algorithm for calculating the characteristic function of a DSP using the number of quantum circuit elements that grows only linearly with the number of time steps. | Session 56: Noisy Intermediate Scale Quantum Computers |

975 | Simulating Noisy Quantum Circuits with Matrix Product Density Operators | Zeng, Bei | In this work, we simulate random quantum circuits in 1D with Matrix Product Density Operators (MPDO), for different noise models such as dephasing, depolarizing, and amplitude damping. | Session 56: Noisy Intermediate Scale Quantum Computers |

976 | Translation-Invariant Free-Fermion-Solvable Spin Models | Chapman, Adrian; Flammia, Steven; Kollar, Alicia | We give an efficient algorithm for recognizing a free-fermion solution in translation-invariant spin models using graph theory. | Session 56: Noisy Intermediate Scale Quantum Computers |

977 | Identification of Symmetry-Protected Topological States on Noisy Quantum Computers | Azses, Daniel; Haenel, Rafael; Naveh, Yehuda; Raussendorf, Robert; Sela, Eran; Dalla Torre, Emanuele | Here, we propose and realize two complementary protocols to probe these degeneracies based on, respectively, symmetry-resolved entanglement entropies and measurement-based computational algorithms. | Session 56: Noisy Intermediate Scale Quantum Computers |

978 | Computing Partition Functions on Limited Quantum Devices | Jackson, Andrew; Kapourniotis, Theodoros; Datta, Animesh | Computing Partition Functions on Limited Quantum Devices | Session 56: Noisy Intermediate Scale Quantum Computers |

979 | Stochastic simulation of open quantum systems on NISQ Computers | Petruccione, Francesco; Park, Kyungdeock; RHEE, June-Koo(KEVIN); Sinayskiy, Ilya | Regardless of the number of independent quantum trajectories needed in the unravelling, our method uses only a constant number of quantum circuit executions as well as the initial wave function. | Session 56: Noisy Intermediate Scale Quantum Computers |

980 | How efficiently can we simulate the open system dynamics of Ising models? | Mitra, Anupam; Albash, Tameem; Miyake, Akimasa; Deutsch, Ivan | We assume open quantum system dynamics with local decoherence given by a Lindblad master equation, which we solve using quantum trajectories and tensor networks. | Session 56: Noisy Intermediate Scale Quantum Computers |

981 | Building efficient VQE ansatze with complete pools of operators. | Shkolnykov, Vladyslav; Mayhall, Nicholas; Economou, Sophia; Barnes, Edwin | In this talk we discuss the novel adapt-VQE algorithm [1] and show how to build an efficient ansatz for it. | Session 56: Noisy Intermediate Scale Quantum Computers |

982 | Efficient VQE with the perturbation method | Wang, Qingfeng; Li, Ming; Monroe, Christopher; Nam, Yunseong | In this talk, we present a perturbation-based method, namely, hybrid second-order Møllar-Plesset perturbation (HMP2), capable of guiding the development of a good ansatz state while significantly reducing the quantum resources required to estimate the energy. | Session 56: Noisy Intermediate Scale Quantum Computers |

983 | A variational method for quantum simulation of time evolution | Wilkinson, Samuel; Nützel, Ludwig; Hartmann, Michael | Here we present an alternative variational method for finding gate sequences that approximate unitary evolution and evaluate the effectiveness of this method for simulating the Heisenberg model. | Session 56: Noisy Intermediate Scale Quantum Computers |

984 | Digital Quantum Simulation of Open Quantum Systems Using Quantum Imaginary Time Evolution | Kamakari, Hirsh; Motta, Mario; Minnich, Austin | We demonstrate our method through simulations of the spontaneous emission in the damped Jaynes-Cummings model on IBM quantum hardware. | Session 56: Noisy Intermediate Scale Quantum Computers |

985 | Variational preparation of finite-temperature states on a quantum computer (Part 1: theory) | Premaratne, Shavindra; Sagastizabal, Ramiro; Johri, Sonika; Zou, Xiang; Klaver, Berend; Rol, Michiel Adriaan; Negîrneac, Victor; S Moreira, Miguel; Muthusubramanian, Nandini; Beekman, Marc; Zachariadis, Chris; Ostroukh, Viacheslav; Haider, Nadia; Bruno, Alessandro; DiCarlo, Leonardo; Matsuura, Anne | Here, we describe a procedure to generate finite-temperature Gibbs states for the transverse-field Ising chain Hamiltonian, via preparation of thermofield double (TFD) states. | Session 56: Noisy Intermediate Scale Quantum Computers |

986 | Accurately computing electronic properties of materials using eigenenergies | Neill, Charles; Ioffe, Lev; Smelyanskiy, Vadim | Our work outlines an accurate method for quantum simulation and paves the way to study novel quantum materials with superconducting qubits. | Session 56: Noisy Intermediate Scale Quantum Computers |

987 | Efficient Preparation of Gutzwiller Ansatz on Noisy Intermediate-Scale Quantum Computers | Murta, Bruno; Fernandez-Rossier, Joaquin | To this end, we discuss how to efficiently prepare on a NISQC the Gutzwiller wavefunction, a simple, yet effective ansatz to approximate the ground state of the Fermi-Hubbard model, the reference model to describe correlated electrons in condensed matter. | Session 56: Noisy Intermediate Scale Quantum Computers |

988 | Dynamical Self-energy mapping for Quantum Computing. | Dhawan, Diksha; Metcalf, Mekena; Zgid, Dominika | Here, we present how to bypass this challengein practical molecular chemistry simulations on NISQ devices by employing a quantum–classicalhybrid algorithm allowing us to produce a sparse Hamiltonian which contains onlyO(n2) terms in aGaussian orbital basis when compared to theO(n4) terms of a standard Hamiltonian, wherenis thenumber of orbitals in the system. | Session 56: Noisy Intermediate Scale Quantum Computers |

989 | qubit-ADAPT-VQE: An adaptive algorithm for constructing hardware-efficient ansätze on a quantum processor | Tang, Ho Lun; Shkolnykov, Vladyslav; Barron, George; Grimsley, Harper; Mayhall, Nicholas; Barnes, Edwin; Economou, Sophia | Here, we present a hardware-efficient variant of this algorithm called qubit-ADAPT. | Session 56: Noisy Intermediate Scale Quantum Computers |

990 | Variational preparation of finite-temperature states on a quantum computer (Part 2: experiment) | Sagastizabal, Ramiro; Premaratne, Shavindra; Klaver, Berend; Rol, Michiel Adriaan; Negîrneac, Victor; S Moreira, Miguel; Zou, Xiang; Johri, Sonika; Muthusubramanian, Nandini; Beekman, Marc; Zachariadis, Chris; Ostroukh, Viacheslav; Haider, Nadia; Bruno, Alessandro; Matsuura, Anne; DiCarlo, Leonardo | Our method targets the generation of thermofield double states using a hybrid quantum-classical variational approach motivated by quantum-approximate optimization algorithms, without prior calculation of optimal variational parameters by numerical simulation. | Session 56: Noisy Intermediate Scale Quantum Computers |

991 | Quantum simulations of materials on near-term quantum computers | Ma, He; Govoni, Marco; Galli, Giulia | We present a quantum embedding theory for the calculation of strongly-correlated electronic states of active regions, with the rest of the system described within density functional theory. | Session 56: Noisy Intermediate Scale Quantum Computers |

992 | Hybrid Quantum-Classical Eigensolver Without Variation or Parametric Gates | Jouzdani, Pejman; Bringuier, Stefan | Here we present a process for obtaining the eigen-energy spectrum of electronic quantum systems. | Session 56: Noisy Intermediate Scale Quantum Computers |

993 | Quantum-optimal-control-inspired ansätze for variational quantum algorithms | Choquette, Alexandre; Di Paolo, Agustin; Barkoutsos, Panagiotis; Senechal, David; Tavernelli, Ivano; Blais, Alexandre | Here, we show that this approach is not always advantageous by introducing ansätze that incorporate symmetry-breaking unitaries. | Session 56: Noisy Intermediate Scale Quantum Computers |

994 | Digital Quantum Simulation of Non-Equilibrium Quantum Many-Body Systems | Fauseweh, Benedikt; Zhu, Jian-Xin | We explicitly include external perturbations, such as pulsed magnetic fields, to model excitation mechanisms in more realistic situations. | Session 56: Noisy Intermediate Scale Quantum Computers |

995 | Many-Body Thermodynamics on Quantum Computers via Partition Function Zeros | FRANCIS, AKHIL; Zhu, Daiwei; Huerta Alderete, Cinthia; Johri, Sonika; Xiao, Xiao; Freericks, James; Monroe, Christopher; Linke, Norbert; Kemper, Alexander | Here we show how to find partition function zeros on noisy intermediate-scale trapped ion quantum computers in a scalable manner, using the XXZ model as a prototype. | Session 56: Noisy Intermediate Scale Quantum Computers |

996 | Quantum Algorithms for Open Lattice Field Theories | Hubisz, Jay; Sambasivam, Bharath; Unmuth-Yockey, Judah | We explore these channels on a benchmark, the 1D quantum transverse Ising model with an imaginary longitudinal magnetic field, showing that observables can probe the Lee-Yang edge singularity. | Session 56: Noisy Intermediate Scale Quantum Computers |

997 | Calculation of the Green’s function on near-term quantum computers | Endo, Suguru; Kurata, Iori; Nakagawa, Yuya | Here, we propose two methods to calculate the Green’s function of a given Hamiltonian on near-term quantum computers. | Session 56: Noisy Intermediate Scale Quantum Computers |

998 | Digital quantum simulation of quantum synchronization dynamics on NISQ hardware | Koppenhoefer, Martin; Bruder, Christoph; Roulet, Alexandre | In this talk, we will discuss how the perturbative structure of quantum synchronization dynamics can be used to simplify the well-known algorithm of digital quantum simulation. | Session 56: Noisy Intermediate Scale Quantum Computers |

999 | A flexible initializer for parametrized quantum circuits | Sauvage, Frederic; Perdomo-Ortiz, Alejandro | Extending ideas from the field of meta-learning, we address this task from an initialization perspective, and propose a FLexible Initializer for Parametrized quantum circuits (FLIP) scheme which can be applied to any family of PQCs. | Session 56: Noisy Intermediate Scale Quantum Computers |

1000 | Quantum optimization experiments with advanced mixers and controls | Alam, M. Sohaib; Grabbe, Shon; Hill, Alexander; Hodson, Mark; Gonzalez Izquierdo, Zoe; LaRose, Ryan; Lott, Aaron; Reagor, Matt; Rieffel, Eleanor; Sud, James; Venturelli, Davide; Wang, Zhihui; Wudarski, Filip | We show experimental benchmark results on a 32-qubit chip for circuits related to hard-constrained scheduling problems as well as MaxCut. | Session 56: Noisy Intermediate Scale Quantum Computers |

1001 | Reducing circuit size in the variational quantum eigensolver — Part 1: Theory | Gujarati, Tanvi; Eddins, Andrew; Bravyi, Sergey; Hadfield, Charles; Mezzacapo, Antonio; Motta, Mario; Sheldon, Sarah | In the second half, we will present data from quantum hardware demonstrating the viability of the approach, and discuss technical details of the experimental realization. | Session 56: Noisy Intermediate Scale Quantum Computers |

1002 | Reducing circuit size in the variational quantum eigensolver — Part 2: Experiment | Eddins, Andrew; Gujarati, Tanvi; Bravyi, Sergey; Hadfield, Charles; Mezzacapo, Antonio; Motta, Mario; Sheldon, Sarah | In the second half, we will present data from quantum hardware demonstrating the viability of the approach, and discuss technical details of the experimental realization. | Session 56: Noisy Intermediate Scale Quantum Computers |

1003 | Mitigating global depolarizing noise with noise estimation circuits | Urbanek, Miroslav; Nachman, Benjamin; He, Andre; Bauer, Christian; De Jong, Wibe | We present a method to mitigate the global depolarizing noise by first estimating its rate by executing a noise estimation circuit and then correcting the output of the target circuit using the estimated noise rate. | Session 56: Noisy Intermediate Scale Quantum Computers |

1004 | Error mitigation with Clifford quantum-circuit data | Czarnik, Piotr; Arrasmith, Andrew; Coles, Patrick; Cincio, Lukasz | For this purpose, we propose a novel, scalable error-mitigation method that applies to gate-based quantum computers [1]. | Session 56: Noisy Intermediate Scale Quantum Computers |

1005 | Filter functions for robust quantum control | Hangleiter, Tobias; Teske, Julian David; Le, Isabel; Cerfontaine, Pascal; Bluhm, Hendrik | I conclude by presenting the open-source filter_functions software framework (https://github.com/qutech/filter_functions), which facilitates computing filter functions and their derivatives for arbitrary quantum gates. | Session 56: Noisy Intermediate Scale Quantum Computers |

1006 | Energy gap calculation on near-term quantum hardware with robust phase estimation | Russo, Antonio; Baczewski, Andrew; Morrison, Benjamin; Rudinger, Kenneth | In particular, we calculate the energy landscapes of H 2 and H 3 on extant quantum hardware (pre-compiling to emulate hardware with significantly higher fidelities). | Session 56: Noisy Intermediate Scale Quantum Computers |

1007 | Unified approach to data-driven quantum error mitigation | Lowe, Angus; Hunter Gordon, Max; Czarnik, Piotr; Arrasmith, Andrew; Coles, Patrick; Cincio, Lukasz | Here we propose a novel, scalable error mitigation method that conceptually unifies ZNE and CDR. | Session 56: Noisy Intermediate Scale Quantum Computers |

1008 | Randomized Benchmarking for Continuosly Parametrized Entangling Gates | Mayer, Karl; Baldwin, Charles; Hayes, David | We present a variation of the randomized benchmarking (RB) protocol in which random sequences are drawn from a twirling group containing entangling gates with arbitrary rotation angles. | Session 56: Noisy Intermediate Scale Quantum Computers |

1009 | Measuring global state properties with simple random single-qubit rotations | Yanay, Yariv; Tahan, Charles | We show a framework for evaluating such protocols, and analytically calculate the required number of measurements, finding significant improvement in the scaling behavior. | Session 56: Noisy Intermediate Scale Quantum Computers |

1010 | Analyzing the Performance of Variational Quantum Factoring on a Superconducting Quantum Processor | Karamlou, Amir; Simon, William; Scholten, Travis; Katabarwa, Amara; Peropadre, Borja; Cao, Yudong | We use the variational quantum factoring (VQF) algorithm as a prototypical hybrid workflow and execute experimental demonstrations using a superconducting quantum processor. | Session 56: Noisy Intermediate Scale Quantum Computers |

1011 | Confinement and Entanglement Dynamicson a Digital Quantum Computer | Vovrosh, Joseph; Knolle, Johannes | We report quantitative confinement signatures of the TFIM on an IBM quantum computer observed via two distinct velocities for information propagation from domain walls and their mesonic bound states. | Session 56: Noisy Intermediate Scale Quantum Computers |

1012 | Analogue Floquet quantum simulation on NISQ devices | Malz, Daniel; Smith, Adam | Previous theoretical and experimental research has shown that current NISQ devices constitute powerful platforms for analogue (continuous-time) quantum simulation. | Session 56: Noisy Intermediate Scale Quantum Computers |

1013 | Holographic quantum dynamics simulations on a trapped ion quantum computer | Chertkov, Eli; Foss-Feig, Michael; Hayes, David; Potter, Andrew | In this talk, we present our results for holoQUADS simulations performed on a Honeywell quantum computer for "dual-unitary" circuits, a class of quantum circuits whose time evolution is exactly solvable [3], and find good agreement with theoretical predictions. | Session 56: Noisy Intermediate Scale Quantum Computers |

1014 | Quantum computer-aided design: digital quantum simulation of quantum processors | Kyaw, Thi Ha; Menke, Tim; Sim, Sukin; Sawaya, Nicolas; Oliver, William; Guerreschi, Gian Giacomo; Aspuru-Guzik, Alan | To circumvent this slow-down, we address the question of how one can design and test the performance of the sub-modules of next-generation quantum devices–by using existing quantum computers. | Session 56: Noisy Intermediate Scale Quantum Computers |

1015 | A Dynamically Reconfigurable Quantum Processor Architecture | Marinelli, Brian; Luo, Jie; Lee, Kyunghoon; Santiago, David; Siddiqi, Irfan | Here we propose our scheme to utilize 3D integration techniques and parametric coupling in building a high-performance 3D QPU with programmable arbitrary qubit connectivity enabled by the chip architecture. | Session 56: Noisy Intermediate Scale Quantum Computers |

1016 | Operating a Dynamically reconfigurable Quantum Processor with 8 Superconducting Transmon Qubits | Luo, Jie; Marinelli, Brian; Lee, Kyunghoon; Santiago, David; Siddiqi, Irfan | In this talk, we will present the experimental apparatus as well as the various experimental results that showcase the SpiderNet architecture’s unique capabilities. | Session 56: Noisy Intermediate Scale Quantum Computers |

1017 | Performance Study of Superconducting Quantum Computing Chips under Different Architecture Design | Hu, Wei; Pi, Jiawei; Xia, Weiye; Zhang, Xinding; Xu, Hua | This work provides QC researchers a systematic approach to evaluate their processor design, and moreover, to optimize their processor design. | Session 56: Noisy Intermediate Scale Quantum Computers |

1018 | Toffoli Gate Depth Reduction in Fixed Frequency Transmon Qutrits | Galda, Alexey; Cubeddu, Michael; Kanazawa, Naoki; Narang, Prineha; Earnest, Nathan | We present how, using Qiskit Pulse, one can program a quantum computer over the cloud at the pulse level and implement ternary logic operations on fixed-frequency transmons. | Session 56: Noisy Intermediate Scale Quantum Computers |

1019 | Reliability of analog quantum simulation in chaotic systems | Chinni, Karthik; Poggi, Pablo; Deutsch, Ivan | We thus seek to assess the reliability of an analog quantum simulator, which does not have access to error correction, in the presence of chaotic perturbations. | Session 56: Noisy Intermediate Scale Quantum Computers |

1020 | Using Inherent Qubit Decoherence To Simulate Thermal Relaxation in Spin Chemistry Systems on NISQ Machines | Rost, Brian; Jones, Barbara; Vyushkova, Mariya | Here we seek to take advantage of qubit decoherence as a resource for simulating the behavior of real-world quantum systems, which are always subject to decoherence, with no additional computational overhead. | Session 56: Noisy Intermediate Scale Quantum Computers |

1021 | Pipeline architecture for a silicon qubit processor | Patomäki, Sofia; Fogarty, Michael; Cai, Zhenyu; Benjamin, Simon; Morton, John | We propose a NISQ processor architecture using a qubit pipeline in which all run-time control is applied globally, simplifying the number and complexity of required control and interconnect resources. | Session 56: Noisy Intermediate Scale Quantum Computers |

1022 | A survey of dynamical decoupling sequences on a programmable superconducting quantum computer | Ezzell, Nic; Pokharel, Bibek; Lidar, Daniel | In this work we update the status of previous DD surveys in light of recent advancements with cloud-based superconducting qubit devices. | Session 56: Noisy Intermediate Scale Quantum Computers |

1023 | Mid-circuit measurement and active feed-forward in the Honeywell QCCD quantum computer | Ryan-Anderson, Ciaran | Here we present experimental characterizations of these operations including both primitive as well as algorithmic benchmarking results. | Session 56: Noisy Intermediate Scale Quantum Computers |

1024 | Realization of higher winding number topological states of the long-range magnonic SSH model using superconducting circuits | Tan, Adrian; Luo, Jie; Marinelli, Brian; Santiago, David; Siddiqi, Irfan; Minnich, Austin | Here, we report the realization of topological states of the extended magnonic SSH model using an analog superconducting circuit quantum simulator with all-to-all connections. | Session 56: Noisy Intermediate Scale Quantum Computers |

1025 | Canted Spin Texture and Quantum Spin Hall Effect in WTe2 | Garcia Aguilar, José; Vila, Marc; Hsu, Chuang-Han; Waintal, Xavier; Pereira, Vitor; Roche, Stephan | We report an unconventional quantum spin Hall phase in the monolayer Td-WTe 2, which exhibits hitherto unknown features in other topological materials. | Session 57: Novel Topological and Magnetic Materials |

1026 | Phononic control of magnetism in a topological insulator | Padmanabhan, Hari; Koocher, Nathan; Kim, Peter; Poore, Maxwell; Stoica, Vladimir; Puggioni, Danilo; Wang, Huaiyu; Lee, Seng Huat; Wetherington, Maxwell; Schaller, Richard; Averitt, Richard; Rondinelli, James; Gopalan, Venkatraman | In this work, we demonstrate for the first time, the optical control of magnetism in a topological insulator. | Session 57: Novel Topological and Magnetic Materials |

1027 | Anomalous Hall effect in ferromagnetic semiconductors: the case of Ga1-xMnxAs1-yPy | Liu, Xinyu; Riney, Logan; Wang, Jiashu; Dong, Sining; Guo, Lei; Zheng, Ren-Kui; Li, Xiang; Bac, Seul-Ki; Kossut, Jacek; Dobrowolska, Malgorzata; Furdyna, J; Hsu, Yi-Ting; Assaf, Badih | By applying a modified Brillouin-Weiss model for the magnetization, we decompose the AHE into an “extrinsic” contribution (due to scattering) and a dominating “intrinsic” contribution (due to the Berry curvature). | Session 57: Novel Topological and Magnetic Materials |

1028 | Orbital hybridization in the spin-glass state of Mn-doped ZnTe | Alcantara, Alexandria; Barrett, Steven; Matev, Dina; Miotkowski, Ireneusz; Ramdas, Anant; Pekarek, Thomas; Haraldsen, Jason | From our analysis of the electronic structure evolution with doping and onsite potential, we confirm the semiconducting state of the material as well as show that Te-Mn pd-orbital hybridization is activated with the Mn doping above 25%, which is around the doping when the spin-glass transition begins to rise, which could be a precursor to the spin-glass state. | Session 57: Novel Topological and Magnetic Materials |

1029 | Phonon vibration modes of layered MnBi2nTe3n+1 (n=1,2,3,4) topological heterostructures | Cho, Yujin; Kang, Jin Ho; Liang, Liangbo; Puretzky, Alexander; Kong, Xiangru; Ghosh, Subhajit; Kargar, Fariborz; Hu, Chaowei; Ni, Ni; Balandin, Alexander; Geohegan, David; Wong, Chee Wei | In this talk, we present the phonon modes of bulk MnBi 2nTe 3n+1 (n=1,2,3,4) at various temperatures and polarization configurations, using optical Raman spectroscopy. | Session 57: Novel Topological and Magnetic Materials |

1030 | Prediction of momentum dependent spin splitting in low-Z collinear and noncollinear antiferromagnets even without spin-orbit coupling | Yuan, Linding; Wang, Zhi; Luo, Jun-Wei; Rashba, Emmanuel; zunger, alex | We identify the magnetic symmetry conditions that produce AFM prototypes having spin splitting even without external magnetic field and even when the SOC is set to zero. | Session 57: Novel Topological and Magnetic Materials |

1031 | Experimental Signatures of Ground State and Photoexcited Edge Magnetism in Phosphorene Nanoribbons | Ashoka, Arjun; Howard, Christopher; Rao, Akshay; Pandya, Raj | Using polarisation sensitive pump-probe spectroscopy with sub-1T magnetic fields we demonstrate signatures of room temperature ground state ferromagnetism in these materials via a magnetic field-induced anisotropy. | Session 57: Novel Topological and Magnetic Materials |

1032 | Spin Texture Probed with Magnetoresistance in Ferromagnetic EuO1-x Thin Films | Shrestha, Narendra; Tang, Jinke | At present significant research effort is being placed in the study of topological particle-like magnetic skyrmions for electronic and spintronic applications. | Session 57: Novel Topological and Magnetic Materials |

1033 | Dielectric and magnetic properties | USMAN, AYESHA; Kayani, Zohra | Dielectric and magnetic properties | Session 57: Novel Topological and Magnetic Materials |

1034 | Computational investigation of the spin-1 state of Ti-doped CdSe | Dimuna, John; Boyett, Tucker; Miotkowski, Ireneusz; Ramdas, Anant; Pekarek, Thomas; Haraldsen, Jason | Using computational and experimental techniques, we examine the 2+ oxidation state of Ti when doped into CdSe. | Session 57: Novel Topological and Magnetic Materials |

1035 | Resonant tunneling anisotropic magnetoresistance induced by magnetic proximity | Shen, Chenghao; Leeney, Timothy; Matos Abiague, Alex; Scharf, Benedikt; Han, Jong E; Zutic, Igor | We reveal that the interplay between Rashba spin-orbit coupling and proximity-induced magnetization in a two-dimensional electron gas leads to peculiar transport properties and large anisotropy of magnetoresistance. | Session 57: Novel Topological and Magnetic Materials |

1036 | Insights into the local atomic and magnetic structure of MnTe using Magnetic Pair Distribution Technique | Baral, Raju; Frandsen, Benjamin | We report comprehensive atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering data collected from pure and Na-doped MnTe in the temperature range of 2 K – 500 K. | Session 57: Novel Topological and Magnetic Materials |

1037 | Topologically nontrivial magnetism in Cr2Te3 ultrathin films | Chi, Hang; Ou, Yunbo; Eldred, Tim; Gao, Wenpei; Lauter, Valeria; Dreyer, Michael; Butera, Robert; Coster, George; Rong, Charles; Heiman, Donald; Moodera, Jagadeesh | Topologically nontrivial magnetism in Cr2Te3 ultrathin films | Session 57: Novel Topological and Magnetic Materials |

1038 | Perpendicular magnetic anisotropy and low magnetic damping in epitaxial Li0.5Al1.0Fe1.5O4 thin films | Zheng, Xin Yu; Channa, Sanyum; Galazka, Zbigniew; Suzuki, Yuri | In this talk, we present our preliminary results on simultaneously achieving PMA and low damping in spinel oxide Li 0.5Al 1.0Fe 1.5O 4 (LAFO) films grown on (001) oriented MgGa 2O 4. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1039 | Spin-current generation and Spin-Orbit Torque switching in Perpendicularly Magnetized Insulating Ni0.65Zn0.35Fe1.2Al0.8O4 films | Channa, Sanyum; Galazka, Zbigniew; Emori, Satoru; Gray, Matthew; Suzuki, Yuri | In this talk, we demonstrate PMA as well as low damping in spinel ferrite Ni 0.65Zn 0.35Fe 1.2Al 0.8O 4 (NZAFO) films grown on (001)-oriented MgGa 2O 4 (MGO) substrates under tensile strain. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1040 | Magnon transport in three-terminal YIG/Pt nanostructures studied by dc and ac detection techniques | Gückelhorn, Janine; Wimmer, Tobias; Geprägs, Stephan; Huebl, Hans; Gross, Rudolf; Althammer, Matthias | We demonstrate that both techniques are well suited to investigate incoherent magnon transport in these three-terminal devices. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1041 | Coherent ac spin current transmission across an antiferromagnetic CoO insulator | Li, Qian; Yang, Mengmeng; Klewe, Christoph; Shafer, Padraic; N’Diaye, Alpha; Hou, Dazhi; Wang, Tianye; Gao, Nan; Saitoh, Eiji; Hwang, Chanyong; Hicken, Robert; Li, Jia; Arenholz, Elke; Qiu, Ziqiang | Utilizing element- and time-resolved x-ray pump-probe measurements on Py/Ag/CoO/Ag/ Fe 75Co 25/MgO(001) heterostructures, here we demonstrate that a coherent GHz ac spin current pumped by the Py ferromagnetic resonance can transmit coherently across an antiferromagnetic CoO insulating layer to drive a coherent spin precession of the Fe 75Co 25 layer. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1042 | Observation of Antiferromagnetic Magnon Pseudospin Dynamics and the Hanle effect | Wimmer, Tobias; Kamra, Akashdeep; Gückelhorn, Janine; Opel, Matthias; Geprägs, Stephan; Gross, Rudolf; Huebl, Hans; Althammer, Matthias | We observe an oscillation in polarity of the magnon spin signal at the detector as a function of the externally applied magnetic field. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1043 | Novel spin-orbit torque generation at room temperature in an all-oxide epitaxial La0.7Sr0.3MnO3/SrIrO3 system | Huang, Xiaoxi; Sayed, Shehrin; Mittelstaedt, Joseph; Susarla, Sandhya; Karimeddiny, Saba; Caretta, Lucas; Zhang, Hongrui; Gosavi, Tanay; Mahfouzi, Farzad; Sun, Qilong; Ercius, Peter; Kioussis, Nicholas; Salahuddin, Sayeef; Ralph, Daniel; Ramesh, Ramamoorthy | We use spin-torque ferromagnetic resonance to probe the effective magnetization and the SOT efficiency in LSMO/SIO heterostructures grown on STO substrates. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1044 | Optical Measurements of Epitaxially Grown Ferrimagnetic Insulator Thin Films | Nunley, Timothy; Chang, Liang; Guo, Side; Lujan, David; Lee, Shang-Fan; Yang, Fengyuan; Li, Xiaoqin (Elaine) | We investigate Tm 3Fe 5O 12 thin films with atomically sharp interfaces and properties tunable via eptaxial strain. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1045 | Spin Hall magnetoresistance in Pt/hexagonal rare-earth ferrite heterostructures | Li, Jing; Yun, Yu; Xu, Xiaoshan | We report measurements of field-dependent and angle-dependent magnetoresistance from Pt/h-RFeO 3 heterostructures at various temperatures. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1046 | Towards skyrmionic spin textures combined with SrTiO3 two-dimensional electron gases | Moreno, Luis; Mallik, Srijani; Bouzehouane, Karim; Valencia, Sergio; Reyren, Nicolas; Barthélémy, Agnès; Bibes, Manuel | In this presentation we will show that the metal oxide (e.g. AlOx) thus formed can be combined with ferromagnetic and heavy-metal-based ultrathin films to generate various types of magnetization configurations with in-plane or out-of-plane anisotropy, depending on their relative thicknesses. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1047 | Zero-bias Giant Rashba Spin-Orbit Coupling Controlled by Carrier Modulation Layer | Omar, Ganesh Ji; Ariando, Ariando | We use an entirely new model to provide evidence of generating Rashba SOC. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1048 | Magnetic properties of Manganite/Iridate bilayers. | te Velthuis, Suzanne; Rosenkranz, Stephan; Wang, Xiao; Tornos, Javier; Gallego, Fernando; Keavney, David; Freeland, John; Choi, Yongseong; Strempfer, Joerg; Haskel, Daniel; Kirby, Brian; Charlton, Timothy; Santamaria, Jacobo | To probe the influence of SOC at 3d-5d complex oxide interfaces, we have investigated ferromagnetic La 0.7Sr 0.3MnO 3/SrIrO 3 bilayers deposited on SrTiO 3. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1049 | High-quality single-crystalline Europium iron garnet films with perpendicular magnetic anisotropy by sputtering | Guo, Meng-Xin; Liu, Y.C.; Wu, Chi-Nan; Cheng, C. K.; Chen, W. N.; Chen, Tian-Yue; Zhou, S.Q.; Pai, Chi-Feng; Lee, Shang-Fan; Hong, Minghwei; Kwo, Jueinai | We demonstrate the high-quality europium iron garnet (EuIG) thin films with strain-induced perpendicular magnetic anisotropy (PMA) grown on GGG (001) using an off-axis sputtering technique. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1050 | SrTiO3-based 2-dimensional electron gases for ultralow power spintronics | Bibes, Manuel | I will present results from both spin-charge conversion where spins are injected by spin pumping in a FMR cavity and detected as a transverse voltage 1, and from charge-spin conversion probed through the bilinear magnetoresistance (BMR) effect. | Session 58: Oxide Thin Films for Spintronics and Magnonics |

1051 | Defect-assisted nonradiative recombination in halide perovskites | Van de Walle, Chris | We have performed comprehensive studies for the prototypical hybrid perovskite MAPbI 3 [MA=(CH 3NH 3)], as well as for other halide perovskites. | Session 59: Perovskites and Oxide Semiconductors |

1052 | Deep levels in cesium lead bromide from native defects and hydrogen | Swift, Michael; Lyons, John | In this work, we reject the SDH for CsPbBr 3. | Session 59: Perovskites and Oxide Semiconductors |

1053 | The Defect Tolerance of Chalcogenide Perovskites BaZrS3 and Ba3Zr2S7 | Luo, Jiang; Zhao, Boyang; ZHANG, ZHAOHAN; Chen, Huandong; Thind, Arashdeep; Hartman, Steven; Sadtler, Bryce; Ravichandran, Jayakanth; Mishra, Rohan | We have used BaZrS 3 and Ba 3Zr 2S 7 as prototypical CPs and investigated their defect tolerance to intrinsic point defects using a combination of density-functional-theory calculations, spectroscopic and transport measurements. | Session 59: Perovskites and Oxide Semiconductors |

1054 | Persistent photoconductivity in barium titanate | Pansegrau, Christopher; McCluskey, Matthew | Persistent photoconductivity in barium titanate | Session 59: Perovskites and Oxide Semiconductors |

1055 | Role of defects in photocatalytic water splitting: Monodoped vs Codoped SrTiO3 | Kumar, Manish; Bhattacharya, Saswata | Here we have investigated the role of monodopants (nonmetals (N, S) and metals (Mn, Rh)) and codopants in SrTiO 3 to ameliorate the photocatalytic efficiency for water splitting by reducing its bandgap using hybrid density functional theory (HSE06), many-body perturbation theory approach (viz. | Session 59: Perovskites and Oxide Semiconductors |

1056 | Localized Phase Transition of TiO2 Thin Films Induced by Sub-bandgap Laser Irradiation | Ahmed, Syeed; Poole, Violet; Igo, John; Gu, Yi; McCluskey, Matthew | Laser-induced localized phase transitions of sputtered titanium dioxide (TiO 2) thin films are reported in this study. | Session 59: Perovskites and Oxide Semiconductors |

1057 | Epitaxial stabilization of rutile germanium oxide thin film by molecular beam epitaxy | Chae, Sieun; Paik, Hanjong; Vu, Nguyen; Kioupakis, Emmanouil; Heron, John | Here, we report the growth of single-crystalline r-GeO 2 thin films on R-plane sapphire substrates using molecular beam epitaxy. | Session 59: Perovskites and Oxide Semiconductors |

1058 | Thermal Annealing ZnO and ZnS Powders as an Alternative to Type II Heterostructure Synthesis | Kuhs, Christopher; Jacobson, Christian; Reish, Matthew; Simmons, Jay; Halas, N; Everitt, Henry | Here we explore a simple thermal annealing approach and examine the effect annealing has on the defect and band edge emissions of four samples: vacuum-annealed ZnO with and without sulfur, and ZnS annealed in vacuum and with oxygen. | Session 59: Perovskites and Oxide Semiconductors |

1059 | Multipole Clustering is Responsible for the Doping Bottleneck in Hematite | Urena Baltazar, Valentin; Smart, Tyler; Ping, Yuan | In this work, we investigated the underlying mechanism of low optimal doping concentration from first-principles calculations with group IV (Ti, Zr, Hf) and XIV (Si, Ge, Sn, Pb) doping. | Session 59: Perovskites and Oxide Semiconductors |

1060 | Finite-size corrections of defect energy levels involving ionic polarization | Falletta, Stefano; Wiktor, Julia; Pasquarello, Alfredo | We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. | Session 59: Perovskites and Oxide Semiconductors |

1061 | Donor doping of CsPbBr3 | Lyons, John | Here I examine how bismuth incorporates into CsPbBr 3 using first-principles hybrid density functional theory. | Session 59: Perovskites and Oxide Semiconductors |

1062 | First-principles calculations of native defects in beryllium oxide | CHEN, YUBI; Turiansky, Mark; Van de Walle, Chris | We examine the energetics and electronic structure, as well as the atomic geometries and spin properties of the native defects of BeO. | Session 59: Perovskites and Oxide Semiconductors |

1063 | Resolving the puzzle of solvated electrons’ location in alkali metal doped zeolites | Sarker, Debalaya; Troppenz, Maria; Rigamonti, Santiago; Draxl, Claudia; Levchenko, Sergey; Scheffler, Matthias | Combining a cluster-expansion model, parameterized with density-functional theory calculations, with ab initio atomistic thermodynamics, we address this issue. | Session 59: Perovskites and Oxide Semiconductors |

1064 | Computational dielectric relaxation spectroscopy applied to the dilute solution to solvate ionic liquid transition | France-Lanord, Arthur; Lopez, Jeffrey; Burke, Benjamin; Shao-Horn, Yang; Grossman, Jeffrey | We cover a wide range of salt concentrations, which allows us to investigate the transition from a dilute solution to a solvate ionic liquid of such a mixture. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1065 | Finite size effects and ion-ion correlations in electrolyte systems | Shao, Yunqi; Zhang, Chao | In the present study we explored the finite size effect on the transport properties under periodic boundary conditions. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1066 | Ion Correlation and Collective Dynamics in Organic Electrolytes and Ionic Liquid Mixtures: From Dilute Solutions to the Ionic Liquid Limit | Son, Chang Yun; Jeong, Seungwon; McDaniel, Jesse | In this work, we utilize molecular dynamics simulations to characterize ion association and collective ion dynamics in electrolytes composed of binary mixtures of BMIM +BF 4 − and various organic solvents, water, and LiBF 4 and LiTFSI salts. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1067 | Spectral denoising for accelerated analysis of correlated ionic transport | Molinari, Nicola; Xie, Yu; Leifer, Ian; Marcolongo, Aris; Kornbluth, Mordechai; Kozinsky, Boris | We propose a new general method for analyzing and calculating diffusivity and ionic conductivity in media with strong ionic correlations. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1068 | Transport of room-temperature ionic liquids in nanopores under external electric fields | Jiang, Xikai | Physical insights provided in this study demonstrate the importance of solvent-free nature and strong ion–ion correlations in RTILs on their nonequilibrium transport in nanopores. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1069 | Separating the effects of Tg and solvent polarity in polymer electrolytes | Gudla, Harish; Zhang, Chao; Brandell, Daniel | By separating the effect of T g and the effect of solvent polarity in our molecular dynamics simulations, we show that the maximum in the diffusion coefficient of Li+ with respect to the dielectric constant of polymer-solvent εp is due to transitions in the transport mechanism. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1070 | Field-dependent ionic conductivities from nonequilibrium molecular dynamics simulations | Lesnicki, Dominika; Rotenberg, Benjamin; Limmer, David; Gao, Chloe | [1-5] We develop a formalism and a numerical approach to efficiently compute the electric field dependent conductivity of electrolytes. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1071 | Ion clustering and its impact on correlated transport and voltage stability in electrolytes | Fadel, Eric; Molinari, Nicola; France-Lanord, Arthur; Kozinsky, Boris; Grossman, Jeffrey | In particular, we develop algorithms to describe conditions for clustering to appear, the nature and composition of these clusters, the distribution in size, composition and diffusion coefficient of clusters during transport. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1072 | Salt Activity Coefficients, Chain Statistics, and Scattering Behaviors in Polymer Electrolytes | Wang, Rui; Fang, Chao; Loo, Whitney | We report the molecular dynamics studies of the mixtures of Poly(ethylene oxide) (PEO) and lithium bis(trifluoromethane) imidate (LiTFSI) in experimentally relevant salt concentration regime. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1073 | From atomistic understanding of correlation and transport to electrolyte design | Molinari, Nicola; Mailoa, Jonathan; Kozinsky, Boris | We adopt theoretical and molecular modeling techniques to shine light on transport properties and correlation effects in the electrolyte system. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1074 | Anharmonic phonons, superionic diffusion, and ultralow thermal conductivity in argyrodite Cu7PSe6 | Gupta, Mayanak; Ding, Jingxuan; Bansal, Dipanshu; Abernathy, Douglas; Ehlers, Georg; Osti, Naresh; Zierau, Wolfgang; Delaire, Olivier | We present a combined experimental and theoretical investigation of atomic dynamics in the superionic compound Cu 7PSe 6, rationalizing the atomistic diffusion mechanism and the impact of host lattice dynamics. | Session 60: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1075 | Real-time dynamics of string breaking in quantum spin chains | Verdel, Roberto; Liu, Fangli; Whitsitt, Seth; Gorshkov, Alexey; Heyl, Markus | We find that string breaking occurs, in general, as a two-stage process. | Session 61: Precision Many-Body Physics: Dynamics |

1076 | Quantum many-body dynamics in two dimensions with artificial neural networks | Schmitt, Markus; Heyl, Markus | We present a versatile and efficient machine learning inspired approach based on a recently introduced artificial neural network encoding of quantum many-body wave functions. | Session 61: Precision Many-Body Physics: Dynamics |

1077 | Superdiffusion and the chaotic-integrable crossover in Heisenberg spin-chains | McCulloch, Ewan; Rakovszky, Tibor; von Keyserlingk, Curt; Pollmann, Frank | In this work we use DAOE to obtain well-converged predictions for the super-diffusion exponent and super-diffusion constant in the isotropic XXZ chain and discuss the crossover between integrable and chaotic dynamics in experimentally accessible quantum magnets. | Session 61: Precision Many-Body Physics: Dynamics |

1078 | Integrability breaking in cellular automata | Lopez-Piqueres, Javier; Gopalakrishnan, Sarang; Vasseur, Romain | In this work we study the Rule 54 model, perhaps the simplest non-trivial quantum integrable model, which features two species of solitons. | Session 61: Precision Many-Body Physics: Dynamics |

1079 | Generalized hydrodynamics in strongly interacting 1D Bose gases (I) | Le, Yuan; Malvania, Neel; Zhang, Yicheng; Dubail, Jerome; Rigol, Marcos; Weiss, David | We find excellent agreement between the experiment and GHD theory for long times after the trap quench, with dimensionless coupling parameters that range from 0.3 to 9.3, demonstrating that the approximations that underlie GHD are appropriate for many cold atom experiments. | Session 61: Precision Many-Body Physics: Dynamics |

1080 | Generalized hydrodynamics in strongly interacting 1D Bose gases (II) | Zhang, Yicheng; Malvania, Neel; Le, Yuan; Dubail, Jerome; Rigol, Marcos; Weiss, David | In this second talk on our results [1], we discuss the theoretical calculations behind the theory-experiment comparison. | Session 61: Precision Many-Body Physics: Dynamics |

1081 | Dynamical properties of the spin-boson model using real-time quantum Monte Carlo | Goulko, Olga; Cohen, Guy; Goldstein, Moshe; Chen, Hsing-Ta | We present results for the real-time dynamics of the spin-boson model (a two-state system coupled to a bath of non-interacting harmonic modes) using the inchworm Monte Carlo algorithm. | Session 61: Precision Many-Body Physics: Dynamics |

1082 | Optimised counderdiabatic driving with additional terms | Cepaite, Ieva; Duncan, Callum; Daley, Andrew; Polkovnikov, Anatoli | We apply this new approach to random graph problems encoded in spin Hamiltonians, such as the maximum independent set and find a substantial improvement over naive adiabatic methods when optimising the additional driving terms. | Session 61: Precision Many-Body Physics: Dynamics |

1083 | Space- and time-crystallization effects in multicomponent superfluids | Svistunov, Boris; Prokof’ev, Nikolai | We observe that space- and time-crystallization effects in multicomponent superfluids—while having the same physical origin and mathematical description as in the single-component case—are conceptually much more straightforward. | Session 61: Precision Many-Body Physics: Dynamics |

1084 | Simulating open quantum many-body systems using matrix product state purifications | Zhang, Yikang; Zhang, Xin; Barthel, Thomas | We introduce a new algorithm based on matrix product state purifications to simulate open many-body systems. | Session 61: Precision Many-Body Physics: Dynamics |

1085 | Quantum Phase Transitions Go Dynamical | Gurarie, Victor | These singularities which occur at certain points in time in the evolution of a quantum system are the subject of this talk. | Session 61: Precision Many-Body Physics: Dynamics |

1086 | Simulation of Finite Temperature Dynamics using Purification MPS | Anand, Sajant; Hauschild, Johannes; Zaletel, Michael | In this work, we optimize the purification and exploit this gauge freedom to minimize the entanglement of the purification MPS. | Session 61: Precision Many-Body Physics: Dynamics |

1087 | Prethermalization and relaxation rates of observables in isolated quantum systems | Mallayya, Krishnanand; Rigol, Marcos | We study the phenomenon of prethermalization following quantum quenches in generic isolated many body systems wherein the relaxation dynamics of observables involve two regimes: a fast prethermalization and a slow thermalization. | Session 61: Precision Many-Body Physics: Dynamics |

1088 | Particle transmutations in flat-band lattices: bosons to fermions, fermions to composite fermions. | Maiti, Saurabh; Sedrakyan, Tigran | In this talk, we will draw our attention to the consequences of one particular scheme that is designed to be applicable for various interesting 2D lattices. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1089 | Isolation of Flat Band | Bae, Jun Hyung; Sedrakyan, Tigran; Maiti, Saurabh | In this presentation, we explore further means to lift the degeneracy while preserving the flat band. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1090 | Optical lattice platform for the SYK model | Wei, Chenan; Sedrakyan, Tigran | The Sachdev-Ye-Kitaev (SYK) model and its modifications have recently drawn broad theoretical interests due to their possibility to understand the non-Fermi liquid properties, maximally chaotic behavior, and holographic duality. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1091 | Fock space localization in the Sachdev-Ye-Kitaev model | Monteiro, Felipe; Micklitz, Tobias; Tezuka, Masaki; Altland, Alexander | We study the physics of many body localization in the Majorana Sachdev-Ye-Kitaev (SYK) model perturbed by a one-body Hamiltonian. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1092 | Anyonic vortex states of 3D interacting Bose systems | Sedrakyan, Tigran | We formulate and study a generalization of the Chern-Simons transformation in interacting Bose systems to three-dimensional space (3D). | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1093 | Topological edge plasmons in graphene’s viscous Hall fluid | Sun, Wenbo; Van Mechelen, Todd; Boddeti, Ashwin; Tepole, Adrian; Alaeian, Hadiseh; Jacob, Zubin | Here, we propose an ultra-subwavelength topological circulator (three-port non-reciprocal device) for THz region based on the unidirectional edge mode. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1094 | Realizing a symmetry-protected topological phase in the antiferromagnetic spin-1/2 Hubbard ladder | Hirthe, Sarah; Sompet, Pimonpan; Bourgund, Dominik; Chalopin, Thomas; Koepsell, Joannis; Bojović, Petar; Salomon, Guillaume; Bibo, Julian; Pollmann, Frank; Hilker, Timon; Gross, Christian; Bloch, Immanuel | Harnessing the full spin and density resolution of our Fermi-gas microscope, we detect a finite non-local string correlator in the bulk and localized spin-1/2 states at the edges. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1095 | Using multiple quantum coherences to diagnose equilibrium quantum phase transitions via out-of-time-ordered correlators without time reversal | Muleady, Sean; Lewis-Swan, Robert; Rey, Ana Maria | Here, we propose a new dynamical method to connect equilibrium QPTs and quantum coherence via out-of-time-ordered correlators (OTOCs) [1]. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1096 | Multicritical deconfined quantum-criticality and Lifshitz point of a helical valence-bond phase | Zhao, Bowen; Takahashi, Jun; Sandvik, Anders | In this talk, we will discuss two deformations of S = 1/2 square-lattice J-Q model, which hosts deconfined quantum phase transition between antiferromagnetic and dimerized (valence-bond solid) ground states [1]. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1097 | Quantum criticality in Heisenberg chains and ladders with long range antiferromagnetic interactions | Yang, Luhang; Weinberg, Phillip; Feiguin, Adrian | In order to circumvent the Mermin-Wagner theorem and realize true spontaneous symmetry breaking in 1D and quasi-1D spin systems, we include RKKY-like long-range antiferromagnetic (AFM) interactions to effectively increase their dimensionality. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1098 | Quantum magnet with a helical bond order adjacent to deconfined quantum criticality | Takahashi, Jun; Zhao, Bowen; Sandvik, Anders | We will introduce methods to characterize the helical phase, e.g., diagonal cylinder boundary conditions to control topological effects, and investigate the possibility of (in-)commensurate transitions within the phase. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1099 | Gapless quantum spin liquid and global phase diagram of the spin-1/2 J1-J2 square antiferromagnetic Heisenberg model | Liu, Wen-Yuan; Gong, Shoushu; Li, Yu-Bin; Poilblanc, Didier; Chen, Wei-Qiang; Gu, Zhengcheng | We use the state-of-the-art tensor network state method, specifically, the finite projected entangled pair state (PEPS) algorithm , to simulate the global phase diagram of spin-1/2 J1-J2 Heisenberg model on square lattices up to 24 × 24. | Session 62: Precision Many-Body Physics: Gauge Fields, Topology, and Fractionalization |

1100 | Quantum Quasi-Monte Carlo Technique for Many-Body Perturbative Expansions | Maček, Marjan; Dumitrescu, Philipp; Bertrand, Corentin; Triggs, Bill; Parcollet, Olivier; Waintal, Xavier | We adapt integration methods using low-discrepancy sequences to this problem. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1101 | Quantum Monte Carlo without random numbers | Maček, Marjan; Dumitrescu, Philipp; Bertrand, Corentin; Triggs, Bill; Parcollet, Olivier; Waintal, Xavier | In this talk, I will present novel results where the quantum impurity is embedded in a non-trivial environment, such as electron interferometer. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1102 | High-order expansion around BCS theory | Spada, Gabriele; Rossi, Riccardo; Simkovic, Fedor; Garioud, Renaud; Ferrero, Michel; Van Houcke, Kris; Werner, Félix | Working on the BCS side of the strongly correlated regime, we observe convergence of the expansion. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1103 | Implicit renormalization approach to the problem of Cooper instability | Prokof’ev, Nikolai; Chubukov, Andrey; Svistunov, Boris | We discuss the problem of determining Tc from known system properties at temperatures T >> Tc, and stress that this cannot be done reliably by following the standard protocol of solving for the largest eigenvalue of the original gap-function equation. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1104 | Evaluation of arbitrary Feynman graphs via algorithmic methods. | LeBlanc, James | In this talk we present an algorithm for fully symbolic evaluation of arbitrary Feynman diagrams that overcomes this issue, and many others. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1105 | Causal projection approach for imaginary-time quantum many-body simulations | Han, Mancheon; Choi, Hyoung Joon | In this work, we present a causal projection approach which projects an imaginary-time numerical function onto a space of functions satisfying causality. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1106 | Exact Self-Consistent Effective Hamiltonian Theory | Wang, Xindong; Chen, Xiao; Ke, Liqin; Cheng, Hai-Ping; Harmon, Bruce | We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1107 | Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble | Shen, Tong; Liu, Yuan; Rubenstein, Brenda | In this work, we present a new recursive approach for performing Auxiliary Field Quantum Monte Carlo (AFQMC) in the canonical ensemble (CE) that does not require knowledge of chemical potentials. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1108 | DMRG Approach to Optimizing Two-Dimensional Tensor Networks | Hyatt, Katharine | We present results for several 2D spin models and discuss possible extensions and applications. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1109 | High-Order Renormalized Perturbative Approach for Strongly-Correlated Fermions | Rossi, Riccardo; Simkovic, Fedor; Spada, Gabriele; Garioud, Renaud; Van Houcke, Kris; Ferrero, Michel; Werner, Félix | In this talk I show how perturbation theory can be turned into a viable computational approach for physical systems afflicted by the fermionic sign problem. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1110 | Solving the Bethe–Salpeter equation with exponential convergence | Wallerberger, Markus; Shinaoka, Hiroshi; Kauch, Anna | Using the intermediate representation and sparse modelling for two-particle objects on the Matsubara axis, we develop an algorithm that solves the Bethe–Salpeter equation in O( L 8) time and with O( L 4) memory, where L grows only logarithmically with inverse temperature, bandwidth, and desired accuracy. | Session 63: Precision Many-Body Physics: Methods and Algorithms |

1111 | The variational and diagrammatic quantum Monte Carlo approach to the many-electron problem | Chen, Kun; Haule, Kristjan | We apply it to the quintessential problem of solid-state, the uniform electron gas, which is at the heart of the density functional theory success in describing real materials, yet it has not been adequately solved for over 90 years. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1112 | Stripes, Antiferromagnetism, and the Pseudogap in the Doped Hubbard Model at Finite Temperature | Wietek, Alexander; He, Yuan-Yao; White, Steven; Georges, Antoine; Stoudenmire, Edwin | In this talk I will present some of our recent results applying this technique in the strong coupling, low-temperature and finite hole-doping regime. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1113 | Quasiparticle Interaction in the Three-dimensional Uniform Electron Gas | Wang, Bao-Zong; Hou, Pengcheng; Deng, Youjin; Haule, Kristjan; Chen, Kun | We establish the quasiparticle interaction in the three-dimensional uniform electron gas using a controlled effective field theory approach—the recently developed variational diagrammatic Monte Carlo method. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1114 | Towards Strongly Correlated 2D Systems of Ultracold Dipolar Sodium-Cesium Molecules | Stevenson, Ian; Bigagli, Niccolo’; Lam, Aden; Warner, Claire; Will, Sebastian | In this talk, we report on the production of overlapping Bose-Einstein condensates of 2 x 10 5 sodium atoms and 2 x 10 4 cesium atoms, the exploration of Feshbach resonances in this novel quantum gas mixture, and our pathway to prepare NaCs molecules in their absolute ground state for the study of many-body physics in two dimensions. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1115 | A cavity-QED simulator of dynamical phases of a BCS superconductor | Barberena, Diego; Lewis-Swan, Robert; Cline, Julia; Young, Dylan; Thompson, James; Rey, Ana Maria | In this work we describe a way to simulate dynamical phases of a BCS superconductor using an ensemble of cold atoms confined in an optical cavity. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1116 | Fourth- and Fifth-Order Virial Coefficients from Weak Coupling to Unitarity | Hou, Yaqi; Drut, Joaquin | At finite temperature, one widely used tool to study the thermodynamics of such a system is the virial expansion, whose spirit is to encode the many-body physics into a series of n-body contributions, captured by the virial coefficients b n. Implementing a new nonperturbative analytical method, featuring only systematic uncertainties, we have calculated the b n of a Fermi gas from weak coupling to the unitary point. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1117 | Quantum Monte Carlo insights into the properties of the polarized Fermi gas around unitarity | Richie-Halford, Adam; Drut, Joaquin; Bulgac, Aurel | To shed light on this issue, we extracted several quantities of crucial importance at and around the unitary limit, namely the odd-even staggering of the total energy, the spin susceptibility, the pairing correlation function, the condensate fraction, and the critical temperature Tc, using a nonperturbative, constrained-ensemble quantum Monte Carlo algorithm. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1118 | Two-particle properties within finite-temperature self-consistent one-particle Green’s function methods: theory and application | Pokhilko, Pavel; Zgid, Dominika | Finite-temperature Green’s function methods, such as GF2 and GW, provide a route to model many-body electronic structure of materials at finite temperature. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1119 | Coupled one-dimensional chains in two-dimensional dipolar bosons | Cinti, Fabio; Boninsegni, Massimo | We present the results of computer simulations at low temperature of a two- dimensional system of dipolar bosons, with dipole moments aligned at an arbitrary angle with respect to the direction perpendicular to the plane. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1120 | The crossover from BEC to BCS in the interacting 2D Fermi gas | Ramachandran, Shasta; Jensen, Scott; Alhassid, Yoram | We investigate the thermodynamics of the strongly interacting 2D Fermi system in the crossover between the Bose-Einstein condensate (BEC) and the Bardeen-Cooper-Schrieffer (BCS) limits using finite-temperature auxiliary-field quantum Monte Carlo (AFMC) methods in the canonical ensemble. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1121 | Continuum limit results for the unitary Fermi gas and its pseudogap regime | Jensen, Scott; Gilbreth, Christopher; Alhassid, Yoram | We present large-scale simulation results in the continuum limit for the condensate fraction and model-independent pairing gaps of the UFG across the superfluid phase transition. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1122 | Diagrammatic Monte Carlo for the Hubbard Model | Ferrero, Michel; Simkovic, Fedor; Rossi, Riccardo; Garioud, Renaud; Werner, Félix; Van Houcke, Kris; Spada, Gabriele | In this talk, I will present recent developments of the diagrammatic Monte Carlo method applied to the Hubbard model. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1123 | Microscopic evolution of doped Mott insulators from polaronic to Fermi liquid regime | Bourgund, Dominik; Koepsell, Joannis; Sompet, Pimonpan; Hirthe, Sarah; Chalopin, Thomas; Bojovic, Petar; Bohrdt, Annabelle; Wang, Yao; Grusdt, Fabian; Demler, Eugene; Salomon, Guillaume; Gross, Christian; Hilker, Timon; Bloch, Immanuel | We study this regime by preparing a cold fermionic gas in an optical lattice at a temperature around the superexchange energy. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1124 | Tracking the Footprints of Spin Fluctuations: A Multi-Method, Multi-Messenger Approach to the Weak-coupling Regime of the Two-Dimensional Hubbard Model | Schaefer, Thomas; Wentzell, Nils; Simkovic, Fedor; He, Yuan-Yao; Hille, Cornelia; Klett, Marcel; Eckhardt, Christian; Arzhang, Behnam; Harkov, Viktor; Le Régent, François-Marie; Wang, Yan; Kim, Aaram; Kozik, Evgeny; Stepanov, Evgeny; Kauch, Anna; Andergassen, Sabine; Hansmann, Philipp; Rohe, Daniel; Vilk, Yuri; LeBlanc, James; Zhang, Shiwei; Tremblay, Andre-Marie; Ferrero, Michel; Parcollet, Olivier; Georges, Antoine | Despite its simplicity, the Hubbard model presents a formidable challenge to computational and theoretical methods alike. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1125 | Pressure, Negative Thermal Expansion and d-wave Pair Fluctuations in the 2D t-J Model | Putikka, William | The high temperature series for the entropy of the 2D t-J model has been calculated to 12th order in β. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1126 | Exploration of coupled cluster Green’s function in self-energy embedding theory | Shee, Avijit; Zgid, Dominika | We have explored previously developed Coupled Cluster Green’s Function (CCGF) (Shee, Zgid JCTC2019) in two different contexts : a) As a weak correlation method in a QM-QM embedding method, Self Energy embedding Theory (SEET). | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1127 | The Tensor Network Python (TeNPy) Library | Hauschild, Johannes; Pollmann, Frank; Zaletel, Michael | We present TeNPy [1], a Python library for the simulation of strongly correlated quantum many body systems with the ansatz of tensor networks, and in particular matrix product states (MPS). | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1128 | Impurity in a quantum gas: exact diagonalization meets Bethe Ansatz | Burovski, Evgeni; Gamayun, Oleksandr; Lychkovskiy, Oleg | We examine stationary state properties of an impurity particle injected into a one-dimensional quantum gas. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1129 | Recent progress in computational studies of the two-dimensional Hubbard model | Zhang, Shiwei | As a fundamental model in quantum many-body physics, the Hubbard model has presented a tremendous challenge, with multiple competing tendencies and its properties often the outcome of a delicate balance of their competition and coexistence. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1130 | Spin, charge and pairing correlations in a bilayer Hubbard model with an incipient band | Karakuzu, Seher; Maier, Thomas; Johnston, Steven | In particular, we describe how its pairing correlations evolve as one of the bands becomes incipient, and how this behavior is linked to changes in the dynamical spin and charge fluctuations. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1131 | Current anomalies, reservoir discretizations, and extended-reservoir quantum transport simulations | Elenewski, Justin; Wojtowicz, Gabriela; Rams, Marek; Zwolak, Michael | One powerful approach combines matrix product states with extended reservoirs – an open system methodology where relaxation maintains a chemical potential or temperature drop. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1132 | Theory of a benzene transistor: symmetry, strong correlations and quantum interference | Sen, Sudeshna; Mitchell, Andrew | In this talk I examine the interplay of symmetry and Kondo effect in a benzene single electron transistor using a combination of numerical renormalization group and generalised Schrieffer Wolff transformation [1]. | Session 64: Precision Many-Body Physics: Model Systems and Hamiltonians |

1133 | Bad Metals and Planckian Metals: DMFT, SYK and physical realisations | Georges, Antoine | I will review recent work on these questions in the context of Dynamical Mean Field Theory and Sachdev-Ye-Kitaev models, as well as other analytical and computational approaches, assessing what is established at this point and which questions are still open. | Session 65: Precision Many-Body Physics: Real Materials |

1134 | Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides | Hampel, Alexander; Beck, Sophie; Ederer, Claude | We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals or between different sites. | Session 65: Precision Many-Body Physics: Real Materials |

1135 | e-DMFT Study of Filled Skutterudite CeGe4Pt12 at Finite Temperatures | Quader, Khandker; Pascut, Gheorghe; Widom, Michael; Haule, Kristjan | We present results of self-consistent embedded-dynamical mean field theory (e-DMFT) calculations on the rare-earth filled skutterudite CeGe 4Pt 12, with f-electron correlations, across a wide range of temperature. | Session 65: Precision Many-Body Physics: Real Materials |

1136 | Origin of metal-insulator transitions in correlated perovskites – a combined DFT+U and QMC investigation | Bennett, Michael; Hu, Guoxiang; Wang, Guangming; Heinonen, Olle; Kent, Paul; Krogel, Jaron; Ganesh, Panchapakesan | We use DFT methods along with explicitly correlated diffusion Monte Carlo to test these hypotheses and compare to experiments where possible. | Session 65: Precision Many-Body Physics: Real Materials |

1137 | Probing charged biexciton through controlled many-body interaction | Chatterjee, Suman; Das, Sarthak; Taniguchi, Takashi; Watanabe, Kenji; Majumdar, Kausik | In this work, using hBN-capped monolayer WS 2 placed on a metallic back reflector, we demonstrate the manipulation of the charged biexciton kinetics through systematic gate voltage and temperature-dependent variation of the relationship between the exciton and charged biexciton PL peak intensities. | Session 65: Precision Many-Body Physics: Real Materials |

1138 | Persistent Friedel oscillations in Graphene due to a weak magnetic field | Wang, Ke; Raikh, Mikhail; Sedrakyan, Tigran | Here we show that a weak uniform magnetic field affects the Friedel oscillations in an anomalous way. | Session 65: Precision Many-Body Physics: Real Materials |

1139 | Ab Initio Many-Body Treatment of Interlayer Excitons in Mg2TiO4 Thin Films | Eltinge, Stephen; Shin, Kidae; Lee, Sangjae; Shin, Hyungki; Jiang, Juan; Hong, Hawoong; Davidson, Bruce; Zou, Ke; Ahn, Charles; Walker, Frederick; Ismail-Beigi, Sohrab | We review the structure of these thin films and report on many-body calculations of their electronic excitations. | Session 65: Precision Many-Body Physics: Real Materials |

1140 | Ab Initio Full Cell GW+DMFT for Correlated Materials | Zhu, Tianyu; Chan, Garnet | We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field theory (DMFT). | Session 65: Precision Many-Body Physics: Real Materials |

1141 | Spectral properties of the interacting homogeneous electron gas from algorithmic inversion | Chiarotti, Tommaso; Marzari, Nicola; Ferretti, Andrea | Despite its simplicity, the interacting homogeneous electron gas is a paradigmatic test case in the study of the electronic structure of condensed matter. | Session 65: Precision Many-Body Physics: Real Materials |

1142 | Scattering of magnons at graphene quantum-Hall-magnet junctions | Wei, Nemin; Huang, Chunli; MacDonald, Allan | Motivated by recent non-local transport studies of quantum-Hall-magnet (QHM) states formed in monolayer graphene’s N = 0 Landau level (Wei et.al Science 362, 229-233; Zhou et.al Nature Physics 16, 154–158(2020)), we study the scattering of QHM magnons by gate-controlled junctions between states with different integer filling factors \nu. | Session 65: Precision Many-Body Physics: Real Materials |

1143 | A comparison of computed and experimental neutron diffraction intensity at large momentum for MnO and NiO | Munoz, Alexander; Kish, Lazar; Lu, Kannan; Heitmann, Thomas; MacDougall, Greg; Wagner, Lucas | In this talk, I will show our careful comparison between experimentally measured magnetic neutron intensities and three levels of ab initio theory: density functional theory in two approximations, and diffusion Monte Carlo. | Session 65: Precision Many-Body Physics: Real Materials |

1144 | Temperature – Correlation Phase Diagram for LaNiO2 : an eDMFT perspective | Quader, Khandker; Pascut, Gheorghe; Haule, Kristjan | Using the prototypical LaNiO 2 crystal structure we propose a temperature-correlation phase diagram. | Session 65: Precision Many-Body Physics: Real Materials |

1145 | Real-time Equation of Motion Coupled Cluster Green’s Function Approach for Satellite Peaks in XPS | Vila, Fernando; Rehr, John; Kowalski, Karol; Peng, Bo | Here we present a new, efficient extension of the approach to CC doubles implemented in NWChem, where code for each matrix element is generated with the Tensor Contraction Engine. | Session 65: Precision Many-Body Physics: Real Materials |

1146 | Towards an Accurate and Efficient Order-N Framework for Real-Space Condensed-Phase Hybrid Density Functional Theory | Distasio, Robert | In this work, we present a detailed description of the theoretical and algorithmic advances that are needed to perform hybrid DFT based ab initio molecular dynamics (AIMD) simulations of large-scale finite-gap condensed-phase systems using this approach. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1147 | Accelerating real-space methods by discontinuous projection | Pask, John; Xu, Qimen; Suryanarayana, Phanish | Combining advances in both finite-difference and finite-element methods, we discuss a new approach to accelerate real-space methods further still, while retaining the simplicity, systematic convergence, and parallelizability inherent in the methodology. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1148 | Polynomial-filtered Spectrum Slicing Method for Real-space Pseudopotential Density Functional Theory Calculations | Chelikowsky, James; Liou, Kai-Hsin; Yang, Chao | We will present the recent work of a spectrum slicing algorithm, which is implemented in a real-space pseudopotential density functional theory code, PARSEC. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1149 | Space-filling Curves for Real-space Pseudopotential Density Functional Theory Calculations | Liou, Kai-Hsin; Biller, Ariel; Kronik, Leeor; Chelikowsky, James | Pseudopotential density functional theory is a popular approach to predict material properties and to explain experimental observations. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1150 | Real-space Density Functional Theory for large length and time scales | Suryanarayana, Phanish | In this talk, previous and current efforts of the speaker to develop efficient real-space formulations and massively parallel implementations for Density Functional Theory (DFT) will be discussed. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1151 | General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations | Qiu, Tian; Kronik, Leeor; Rappe, Andrew | We have developed a new scheme to install pseudopotentials on a finite real-space grid that significantly reduces unphysical fluctuations of quantities for fractional grid-point shifts in real space. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1152 | Configurational forces in density functional theory calculations using orthogonalized enriched finite elements. | Rufus, Nelson David; Gavini, Vikram | In this work, we extend the framework to compute configurational forces which arise from the variational derivative of the Kohn-Sham energy functional with respect to the position of the material point x. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1153 | Boost Efficiency for Stochastic Density Functional Theory with a Unified Strategy | Chen, Ming; Baer, Roi; Neuhauser, Daniel; Rabani, Eran | We have proposed an unified approach that combines the overlapped fragmentation scheme and energy window scheme. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1154 | An improved method for computing dynamical conductivity | Ghim, Minsu; Ryoo, Ji Hoon; Park, Cheol-Hwan | [3] With the aid of these, we present further technical improvements in the tetrahedron method for both the real part and the imaginary part of conductivity. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1155 | Enabling Linear Scaling Exact Exchange for Heterogeneous Systems | Ko, Hsin-Yu; Sparrow, Zachary; Andrade, Marcos; Crane, Owen; Ernst, Brian; Kotamnives, Peace; Yang, Yan; Yang, Yang; Fuemmeler, Eric; Distasio, Robert | In this work, we discuss three major theoretical and algorithmic advances that enable efficient and accurate hybrid DFT based AIMD of large-scale heterogeneous systems, and showcase the extended exx module when treating a complex solid-liquid interface. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1156 | Maximally Localized Wannier Functions for Strictly Local Projectors | Sathe, Pratik; Harper, Fenner; Roy, Rahul | Based on this result, we propose a method for the construction of arbitrary SL projectors in 1d, and demonstrate its potential for constructing model flat-band Hamiltonians in 1d. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1157 | Electronic structure of dimers at finite temperature with density matrix quantum Monte Carlo | Petras, Hayley; Van Benschoten, William; Shepherd, James | We show our recent efforts to benchmark molecular dimers using density matrix quantum Monte Carlo which calculates the exact-on-average electronic density matrix. | Session 66: Real Space Methods for the Electronic Structure Problem: Algorithms |

1158 | Real space and real time electron dynamics simulations for attosecond physics in solids | Sato, Shunsuke | To investigate laser-induced nonequilibrium electron dynamics in solids, we developed a numerical technique to simulate pump-probe experiments [1]. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1159 | A Real Space Approach to Uniqueness in Polarization | Sen, Shoham; Wang, Yang; Breitzman, Timothy; Sharma, Pradeep; Dayal, Kaushik | We examine this issue using a rigorous approach based on the framework of two-scale convergence. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1160 | A Grid-based One-electron Model for Describing Non-valence Correlation Bound Anions in Molecules and Clusters | Mulvey, Devin; Choi, Tae Hoon; Voora, Vamsee; Vazhappilly, Tijo; Jordan, Kenneth | We describe models developed in our group for characterizing NVCB anions and their implementation in our one-electron model code PISCES. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1161 | Extended Lagrangian Born-Oppenheimer Molecular Dynamics with Numeric Atom-Centered Orbitals | Lion, Konstantin; Rossi, Mariana; Niklasson, Anders M. N.; Scheffler, Matthias; Draxl, Claudia | We discuss a new implementation of XL-BOMD in the all electron, numeric atom-centered orbital code FHI-aims [2]. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1162 | Optical excitations of α–RuCl3 using real-space quantum Monte Carlo | Annaberdiyev, Abdulgani; Wang, Guangming; Mitas, Lubos | In particular, we aim to calculate the optical gaps using spin-orbit averaged potentials with fixed-node DMC, as well as using explicit spin-orbit potentials with fixed-phase DMC and 2-component formalism. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1163 | Dielectric Screening in Large Silicon Nanocrystals from Real-Space Pseudopotential Calculations | Liao, Timothy; Liou, Kai-Hsin; Chelikowsky, James | Under the framework of pseudopotential-density-functional theory, we solve the Kohn-Sham equation in real-space using the PARSEC code. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1164 | Superconductivity in boron-doped crystalline and amorphous carbon | Sakai, Yuki; Chelikowsky, James; Cohen, Marvin | We investigate the superconducting properties of boron-doped carbon materials composed of sp3 hybridized atoms: cubic diamond, hexagonal diamond, and body centered tetragonal C 4 (bct C 4). | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1165 | Using real-space simulations of non-contact atomic force microscopy to distinguish functional groups, atomic species and molecular geometries in organic molecules | Fan, Dingxin; Sakai, Yuki; Chelikowsky, James | In order to gain a better understanding of such images, we employ real-space pseudopotentials constructed within density functional theory code, PARSEC, to simulate nc-AFM images. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1166 | PyQMC: an all-Python real-space quantum Monte Carlo code | Wheeler, William; Pathak, Shivesh; Rodrigues, Jo?o; Lorsung, Cooper; Chang, Yueqing; Zhou, Yiqing; Busemeyer, Brian; Williams, Kiel; Munoz, Alexander; Wagner, Lucas | PyQMC: an all-Python real-space quantum Monte Carlo code | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1167 | Cumulant Green’s function calculations of the asymmetry of 4f7/2 peaks in the XPS of Au and Pt | Cardot, Charles; Kas, Joshua; Rehr, John; Vila, Fernando; Woicik, Joe | The goal of this work is to model these asymmetries using real-time TDDFT calculations of the low energy particle-hole excitation spectrum. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1168 | Speeding up excited-states calculations using interpolative separable density fitting | Gao, Weiwei; Chelikowsky, James | We employ a recently proposed interpolative separable density fitting (ISDF) method to significantly reduce the cost of linear response time-dependent density functional theory (LR-TDDFT) and GW calculations. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1169 | Modeling the Opening SARS-CoV-2 Spike: an Investigation of its Dynamic Electro-Geometric Properties | Kucherova, Anna; Strango, Selma; Sukenik, Shahar; theillard, maxime | Here we report on extensive electrostatic calculations done on an exascale simulation of the opening of the SARS-CoV-2 spike protein, performed by the Folding@home initiative. | Session 67: Real Space Methods for the Electronic Structure Problem: Dynamics and Applications |

1170 | Probing ultrahigh magneto-optical properties and time-resolved spin dynamics in InAsP ternary alloys | Thapa, Sunil; Stanton, Christopher; Magill, Brenden; Herath Mudiyanselage, Rathsara; Khodaparast, Giti; Matsuda, Yasuhiro; Yang, Zhuo; Kohama, Yoshimitsu; Choi, Sukgeun; Palmstrom, Chris | We present a room temperature cyclotron resonance (CR) study of n-type InAs xP 1−x (x=0.07,0.34) films in ultrahigh magnetic fields in the Faraday’s geometry. | Session 68: Semiconductor Spintronics: Optics and Devices |

1171 | Ultrafast Spin-Lasers | Jung, Natalie; Lindemann, Markus; Pusch, Tobias; Michalzik, Rainer; Hofmann, Martin; Gerhardt, Nils | Here, we review recent results on ultrafast spin-lasers for the next generation of optical communication systems. | Session 68: Semiconductor Spintronics: Optics and Devices |

1172 | Birefringent Spin-Lasers | Cao, David; Xu, Gaofeng; Labinac, Velimir; Zutic, Igor | By using transparent rate equations, we explain how the birefringence can provide key differences in the modulation frequency of the intensity and polarization of light emitted from a laser[4]. | Session 68: Semiconductor Spintronics: Optics and Devices |

1173 | Spin lasers as coupled harmonic oscillators | Labinac, Velimir; Xu, Gaofeng; Cao, David; Zutic, Igor | By linearizing these equations and using a small signal analysis we find that the modulation of the intensity or polarization of the emitted light can be effectively represented by the two weakly-coupled harmonic oscillators of different resonant frequencies. | Session 68: Semiconductor Spintronics: Optics and Devices |

1174 | Rate-equations description of spin lasers | Patel, Krish; Xu, Gaofeng; Zutic, Igor | We apply a nonlinear gain model based on accurate electronic structure calculations to develop a more general description of spin lasers and reveal the effects of such a nonlinear gain model on the dynamics of spin lasers. | Session 68: Semiconductor Spintronics: Optics and Devices |

1175 | Electronic transport in quantum InSb nanowire spin-valve devices | Yang, Zedong; Heischmidt, Brett; Gazibegovic, Sasa; Badawy, Ghada; Car, Diana; Crowell, Paul; Bakkers, Erik; Pribiag, Vlad | We find that the transport is phase-coherent and, for contact spacings of a few hundred nanometers, also quasi-ballistic 1. | Session 68: Semiconductor Spintronics: Optics and Devices |

1176 | Electric field control of photoluminescence polarization in Ge/SiGe quantum wells | Rossi, Simone; Talamas Simola, Enrico; Isella, Giovanni; Pezzoli, Fabio | In this work we present a polarization-resolved photoluminescence study in a cylindrical p-i-n diode where the intrinsic region of the device consists of Ge QWs in Si 0.15Ge 0.85 barriers. | Session 68: Semiconductor Spintronics: Optics and Devices |

1177 | Magneto-optical investigation of spin and carrier kinetics in Ge1-xSnx/Ge heterostructures | Vitiello, Elisa; Rossi, Simone; Broderick, Christopher; Gravina, Giorgio; Balocchi, Andrea; Marie, Xavier; O’Reilly, Eoin; Myronov, Maksym; Pezzoli, Fabio | We specifically apply optical spin orientation combined with a magneto-optical analysis of the radiative emission to demonstrate coherent spin dynamics through quantum beat spectroscopy 2 and sub-ns carrier kinetics through the Hanle effect 3. | Session 68: Semiconductor Spintronics: Optics and Devices |

1178 | Optical injection of spin current in direct bandgap group IV semiconductors | Fettu, Gabriel; Sipe, John; Moutanabbir, Oussama | Here we exploit recent progress in group IV bandgap engineering to investigate the optical processes of spin current injection in a silicon-compatible platform. | Session 68: Semiconductor Spintronics: Optics and Devices |

1179 | Magneto-Optical and Magneto-Transport Studies of Near Surface InAs Quantum Wells | Magill, Brenden; Khodaparast, Giti; Thapa, Sunil; Stanton, Christopher; Yuan, Joseph; Hatefipour, Mehdi; Mayer, William; Dartiailh, Matthieu; Sardashti, Kasra; Wickramasinghe, Kaushini; Shabani, Javad; Matsuda, Yasuhiro; Yang, Zhuo; Kohama, Yoshimitsu | In this talk, we present a combined magneto-optical, magneto-transport, and theoretical approach to study the band structure of these QWs. | Session 68: Semiconductor Spintronics: Optics and Devices |

1180 | Dynamic Nuclear Polarization and Nuclear-Induced Frequency Focusing in Gallium Arsenide under periodic optical electron spin pumping | Dominguez, Michael; Iafrate, Joseph; Sih, Vanessa | The observation of nuclear-induced frequency focusing and its dependence on pump wavelength is corroborated by numerical calculations using a model incorporating optical orientation and the optical Stark effect (Phys. | Session 68: Semiconductor Spintronics: Optics and Devices |

1181 | Observation of carrier concentration dependent spintronic terahertz emission from n-GaN/NiFe heterostructures | Vetter, Eric; Biliroglu, Melike; Seyitliyev, Dovletgeldi; Reddy, Pramod; Kirste, Ronny; Sitar, Zlatko; Collazo, Ramon; Gundogdu, Kenan; Sun, Dali | We found that the amplitude of THz emission strongly depends on the carrier concentration of the semiconductor layer, which could be attributed to the tunable Rashba state occurring at the n-GaN/ferromagnet interface. | Session 68: Semiconductor Spintronics: Optics and Devices |

1182 | SiGe Spintronic Devices with High-k Dielectric Gates | DeMell, Jennifer; Stephen, Gregory; Gaspe, Chomani; Richardson, Christopher; Friedman, Adam | We present magnetotransport results for both the charge- and spin-based devices from 3 K – 300 K at fields up to 2.5 T and compare these results for multiple samples. | Session 68: Semiconductor Spintronics: Optics and Devices |

1183 | Tuning Spin Current Injection at Ferromagnet-Nonmagnet Interfaces by Molecular Design | Wittmann, Angela; Schweicher, Guillaume; Broch, Katharina; Novak, Jiri; Lami, Vincent; Cornil, David; McNellis, Erik; Zadvorna, Olga; Venkateshvaran, Deepak; Takimiya, Kazuo; Geerts, Yves; Cornil, Jérôme; Vaynzof, Yana; Sinova, Jairo; Watanabe, Shun; Sirringhaus, Henning | Here, we use this technique to systematically study spin injection from a metallic ferromagnet permalloy, Ni 80Fe 20, into dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene (DNTT), one of the best performing small molecule organic semiconductors to date. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1184 | Intrinsic spin dynamics in MAPbI3 single crystals with low defects | Yao, Yue; Sheffield, Matthew; Hewa Walpitage, Heshan; Brown Heft, Isaac; Liu, Ye; Ni, Zhenyi; Huang, Jinsong; Li, Yan | We measured time-resolved Kerr rotation (TRKR) on these high quality MAPbI3 single crystals, and showed that the spin lifetime improves by an order of magnitude, which suggests the intrinsic origin of this property. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1185 | First Principles Calculation of the Electronic Structure of V(TCNE)2 | Shi, Yueguang; Flatté, Michael | Here we explore the electronic structure using a plane-wave code VASP and XC functional Heyd-Scuseria-Ernzerhof (HSE06). | Session 69: Spin in Organic Semiconductors and 2D Systems |

1186 | Measuring charge carrier spin relaxation times in a π-conjugated polymer using pulsed electrically detected magnetic resonance in absence of magnetic polarization | Tennahewa, Taniya; Malissa, Hans; Hosseinzadeh, Sanaz; Atwood, Sabastian; Popli, Henna; Lupton, John; Boehme, Christoph | We report measurements of the spin relaxation times T 1 and T 2 of charge carrier spin states in the π-conjugated polymer SY-PPV at room temperature under low static magnetic field conditions (1mT ≤ B 0 ≤ 4mT), in near absence of spin polarization, using a pulsed electrically detected magnetic resonance (pEDMR) scheme, where spin-permutation symmetry dependent charge carrier recombination currents are detected after short, coherent (pulsed) Hahn-echo and inversion recovery pulse trains [1] are applied to organic light emitting diodes (OLED) devices. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1187 | Detection of multiphoton magnetic dipole transitions using spin-dependent charge carrier recombination currents and an amplitude-modulated continuous wave electrically detected magnetic resonance scheme | Atwood, Sabastian; Nahlawi, Adnan; Mkhitaryan, Vagharsh; Hosseinzadeh, Sanaz; Tennahewa, Taniya; Popli, Henna; Malissa, Hans; Lupton, John; Boehme, Christoph | We study nonlinear magnetic resonance phenomena such as the Bloch-Siegert shift and multiphoton magnetic dipole transitions [1] in the high-drive regime using electrically detected magnetic resonance (EDMR) spectroscopy of organic light emitting diodes with conductive polymers as active layers [2]. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1188 | In-Plane Dual-Gated Spin-Valve Device Based on the Zigzag Graphene Nanoribbon | Zhou, Min; Jin, Hao; Xing, Yanxia | Using the nonequilibrium Green’s function combined with density-functional theory, we study the transport properties of the zigzag graphene nanoribbon (ZGNR). | Session 69: Spin in Organic Semiconductors and 2D Systems |

1189 | First-principles calculation of charge carrier mobility in graphene with absorbed magnetic molecules using complex band structure | Brooks, Andrew; Liu, Shuanglong; Jiang, Tao; Le, Duy; Rahman, Talat; Cheng, Hai-Ping; Zhang, Xiaoguang | Our method determines the constant complex potential that must be added to a perfect crystal to induce the scattering effects seen in a crystal with defects, which we deduce from a series of complex band calculations. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1190 | Reduction of charge noise in shallow GaAs/AlGaAs heterostructures with insulated gates | Liang, Shuang; Nakamura, James; Gardner, Geoff; Manfra, Michael | We observe that GaAs/AlGaAs QPC devices with an Al2O3 dielectric between the metal gates and semiconductor exhibit significantly lower charge noise compared to devices with only Schottky gates and no dielectric. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1191 | Spin drift-diffusion for two-subband quantum wells | de Assis, Ismael; Raimondi, Roberto; Ferreira, Gerson | To this end, the study of the spin diffusion in two-dimensional electron gases (2DEGs) shows that when the Rashba and Dresselhaus spin-orbit couplings (SOC) are balanced, a persistent spin helix regime arises. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1192 | Electro-magnetic and mechanical properties of Ti3C2, and layer substituted mxenes. | Karn, Alok | Employing the pseudo-potential based density functional theory (DFT) with general gradient approximation (GGA), and GGA with coulomb exchange interaction correction (GGA + U), electro-magnetic and mechanical properties are calculated. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1193 | TDDFT for spin waves in two-dimensional systems: orbital-based approximations | Anderson, Matthew; Ullrich, Carsten | Instead, we use orbital-based approximations, most notably the Singwi-Tosi-Land-Sjolander (STLS) approach, generalized to systems with noncollinear spin. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1194 | Evidence of magnon generation in the fractional quantum Hall effect | Wang, Ying; Wan, Zhong; West, Ken; Baldwin, Kirk; Pfeiffer, Loren; Rokhinson, Leonid | In this work, we study spin relaxation at a filling factor 2/3, where the transition between polarized ( p) and unpolarized ( u) states can be controlled by electrostatic gates. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1195 | Raman Spectroscopy and Photoluminescence of Vanadium Tetracyanoethylene | Cheung, Hil; Chilcote, Michael; Cormode, Donley; Yusuf, Huma; Shi, Yueguang; Johnston-Halperin, Ezekiel; Flatté, Michael; Fuchs, Gregory | Here we use confocal microscopy, microfocused Raman spectroscopy, and ferromagnetic resonance to study V[TCNE] x≈2 and its ageing process. | Session 69: Spin in Organic Semiconductors and 2D Systems |

1196 | Magnetism in V doped monolayer ZrS2 | Julieth, Greis; Tang, Zhao; Lopez-Candales, Gabe; Zhang, Peihong | In this work, we present density functional theory based electronic structure calculations of V doped monolayer ZrS 2. | Session 70: Spin in Semiconductors for Quantum Information Science |

1197 | Probing spin-polarized band structure of V-doped WSe2 | Duong, Dinh Loc; Jiang, Jinbao; Nguyen, Lan-Anh T.; DHAKAL, KRISHNA PRASAD; Lee, Young-Hee | Here, we report a giant Zeeman shift from the spin-polarized state in tungsten diselenide (WSe 2) doped with a small amount of vanadium atoms (~0.15%) by investigating resonant magnetotunneling spectroscopy of a vertical graphite/V-WSe 2/graphite heterojunction. | Session 70: Spin in Semiconductors for Quantum Information Science |

1198 | Probing zero-field splitting at spin-1 centers through dc magnetoresistance | McMillan, Stephen; Flatté, Michael | We extend this method to the spin-1 neutral divacancy in 4H-SiC, where measurements of zero-field splittings on the order of GHz are resolvable using applied fields in the range of 50 mT as long as the carrier occupation time at the divacancy exceeds 1 ns. | Session 70: Spin in Semiconductors for Quantum Information Science |

1199 | Scanning Tunneling Microscopy Studies of Fe on GaAs (110) Surface | Smith, Rebekah; Sahin, Cuneyt; Flatté, Michael; Gupta, Jay | Here we investigate the interaction of Fe adatoms with a host GaAs (110) surface using STM. | Session 70: Spin in Semiconductors for Quantum Information Science |

1200 | Spin relaxation in a silicon-based quantum dot qubit | Dobrovitski, Viatcheslav | In this talk we will discuss the relaxation mechanisms that govern the lifetime of a spin in the silicon quantum dot. | Session 70: Spin in Semiconductors for Quantum Information Science |

1201 | Spin-orbit interaction in InSb double quantum dots characterized using dispersive gate sensing | Han, Lin; Chan, Michael; De Jong, Damaz; Prosko, Christian; Li, Kongyi; Badawy, Ghada; Bakkers, Erik; Kouwenhoven, Leo; Koski, Jonne; Malinowski, Filip; Pfaff, Wolfgang | We experimentally investigate the consequences of a strong spin orbit interaction in double quantum dot defined in an InSb nanowire. | Session 70: Spin in Semiconductors for Quantum Information Science |

1202 | First-principles calculations of copper vacancy centers in zinc sulfide | Sahin, Cuneyt; Flatté, Michael | Here we calculate the electronic and structural properties of copper-vacancy complexes in zinc sulfide (ZnS) within the density functional theory. | Session 70: Spin in Semiconductors for Quantum Information Science |

1203 | Generalization of the linked cluster expansion computational method for arbitrary pulse sequences | Ouellet, Mathieu; Bassett, Danielle; Bassett, Lee | We present a diagrammatic computational approach to evaluate the central electronic spin problem in the presence of non-Markovian bath dynamics for arbitrary electron spin control sequences. | Session 70: Spin in Semiconductors for Quantum Information Science |

1204 | Radio-Frequency manipulation of strongly interacting electron-nuclear spin systems. | Zangara, Pablo; Pagliero, Daniela; Henshaw, Jacob; Ajoy, Ashok; Acosta, Rodolfo; Manson, Neil; Reimer, Jeffrey; Pines, Alexander; Meriles, Carlos | We use optical spin pumping of NV-hosting diamond to investigate the impact of a continuous radio-frequency (RF) drive on the generation of 13C spin polarization. | Session 70: Spin in Semiconductors for Quantum Information Science |

1205 | Quantum-impurity relaxometry of magnons in thin films: role of chirality | Rustagi, Avinash; Bertelli, Iacopo; van der Sar, Toeno; Upadhyaya, Pramey | Here, we present this theory highlighting the role of chirality and show that our theory 1) is in excellent quantitative agreement with recent NV-relaxometry experiments, and 2) predicts crossover between the two NV ESR relaxation rates as a key signature of the chiral coupling between the NV and magnons which is corroborated by new experiments on Nickel thin films interfaced with NV QI. | Session 70: Spin in Semiconductors for Quantum Information Science |

1206 | Nanoscale features of magnetic dopants in 2D systems with spin-orbit interaction | Rodrigues da Cruz, Adonai; Flatté, Michael | We present a theory of magnetic dopant in a two-dimensional electron gas model with Rashba-Bychkov and Dresselhaus spin-orbit couplings. | Session 70: Spin in Semiconductors for Quantum Information Science |

1207 | Spin-orbit mediated modulation of defect-phonon coupling in transition metal dichalcogenides | Chakraborty, Chitraleema; Ciccarino, Christopher; Narang, Prineha | Therefore, we present theoretical calculations and analysis of quantum defects in 2D materials. | Session 70: Spin in Semiconductors for Quantum Information Science |

1208 | Electron ground state g-factor in embedded InGaAs quantum dots: An atomistic study | Kahraman, Mustafa; Bulutay, Ceyhun | We present atomistic computations within an empirical pseudopotential framework for the electron s-shell ground state g-tensor of embedded InGaAs quantum dots (QDs). | Session 70: Spin in Semiconductors for Quantum Information Science |

1209 | One-dimensional antilocalization of electrons from spin disorder probed by nonlinear Hall effect | Wang, Yang; Wang, Yong; Wang, Tao; Wang, Xinhao; Ou, Yu-Sheng; Ji, Yi; Doty, Matthew; Law, Stephanie; Xiao, John | We propose a phenomenological model and suggest the enhancement of the NLHE below 50 K as evidence for strict one-dimensional antilocalization of electrons from spin disorder [3]. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1210 | Spin-orbit torques generated by low-symmetry ZrTe3 | Cham, Thow Min Jerald; Gupta, Vishakha; Vareskic, Bozo; Jain, Rakshit; BOSE, ARNAB; Ralph, Daniel | We report measurements of spin-orbit torques generated by ZrTe 3 and other low symmetry materials to understand the existence and strength of the out-of-plane anti-damping spin-orbit torques. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1211 | Charge-to-Spin Interconversion in Low-Symmetry Topological Materials | Vila Tusell, Marc; Hsu, Chuang-Han; Garcia, Jose; Benítez, L. Antonio; Waintal, Xavier; Valenzuela, Sergio; Pereira, Vitor; Roche, Stephan | We theoretically show that the reduced symmetry of strong spin-orbit coupling materials such as MoTe 2 or WTe 2 enables a new form of oblique spin Hall effect (SHE), characterized by large and robust in-plane spin polarizations. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1212 | Electric field control of spin-orbit torque switching in a spin-orbit ferromagnet single layer | Jiang, Miao; Asahara, Hirokatsu; Ohya, Shinobu; Tanaka, Masaaki | Here, we report a successful control of a full SOT switching via an external electric field in a single-crystalline ferromagnetic semiconductor (Ga,Mn)As with strong spin-orbit coupling 1,2. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1213 | Nonlinear spintronics with inversion symmetry breaking | He, Pan | Here, we explore the emerging nonlinear spintronic phenomena in the inversion-asymmetric nonmagnetic materials with SOC. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1214 | A quantum theory of the nonlinear Hall effect | Du, Zongzheng; Wang, Chunming; Sun, Hai-Peng; Lu, Haizhou; Xie, X. C. | We present both qualitative and quantitative differences between the quantum theory and the semiclassical theories. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1215 | Probing charge-to-spin and spin-to-charge transduction in heterostructures of 2D van der Waals magnets | Gupta, Vishakha; Cham, Thow Min Jerald; Vareskic, Bozo; Ralph, Daniel | In this work, we probe the charge-to-spin conversion in heterostructures of 2D magnetic insulators with heavy metals. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1216 | Optical readout of spin-orbit torque acting on magnetic thin films | Luo, Yunqiu (Kelly); Gupta, Vishakha; Karimeddiny, Saba; Cham, Thow Min Jerald; Mak, Kin Fai; Shan, Jie; Ralph, Daniel | In this talk, I will discuss recent progress in using magneto-optic Kerr effect (MOKE) microscopy technique to probe SOT manipulation of both conventional metallic ferromagnets and van der Waals magnets. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1217 | Spin and charge interconversion probed via spin torque ferromagnetic resonance and spin pumping in the archetypal Dirac semimetal Cd3As2 | Yanez, Wilson; Ou, Yongxi; Xiao, Run; Held, Jacob; Koo, Jahyun; Pillsbury, Timothy; Rable, Jeffrey; Xiao, Di; Gonzalez, Enrique; Richardella, Anthony; Mkhoyan, K.; Yan, Binghai; Samarth, Nitin | We report spin-to-charge and charge-to-spin conversion at room temperature in heterostructures of the archetypal Dirac semimetal Cd 3As 2 and Ni 80Fe 20, detected by both spin torque ferromagnetic resonance and ferromagnetic driven spin pumping. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1218 | Ultrafast reorientation of the Néel vector in antiferromagnetic Dirac semimetals | Ono, Atsushi; Ishihara, Sumio | We propose a theoretical framework for the ultrafast dynamics in AFM Dirac semimetals, taking not only localized magnetic moments but also itinerant electrons into account. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1219 | Spin-orbit torque switching in sputtered BiTe driven by spin Hall effect | Chen, Tian-Yue; Peng, Cheng-Wei; Liao, Wei-Bang; Tsai, Tsung-Yu; Yen, Hung-Wei; Pai, Chi-Feng | In this work, we use conventional magnetron sputtering to deposit the non-epitaxial BiTe/ferromagnet heterostructures. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1220 | Spin-phonon relaxation of Silicene and Germanene from first-principles density-matrix dynamics | Takenaka, Hiroyuki; Xu, Junqing; Sundararaman, Ravishankar; Ping, Yuan | Here, we investigate spin relaxation of silicene and germanene with ab-initio density matrix dynamics with SOC and electron-phonon couplings. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1221 | Layer- and Gate-tunable Spin-Orbit Coupling in a 2D semiconductor probed by Shubnikov-de Haas Oscillations. | Shcherbakov, Dmitry; Stepanov, Petr; Memaran, Shahriar; Wang, Yaxian; Xin, Yan; Yang, Jiawei; Wei, Kaya; Baumbach, Ryan; Zheng, Wenkai; Watanabe, Kenji; Taniguchi, Takashi; Bockrath, Marc; Smirnov, Dmitry; Siegrist, Theo; Windl, Wolfgang; Balicas, Luis; Lau, Chun Ning | We utilize tunability of ultrathin field-effect transistors combined with high mobility of indium selenide (InSe) to demonstrate SOC and to vary it over an unprecendently wide range by breaking the inversion symmetry with out-of-plane electric field. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1222 | Spin Nernst effect in a topological insulator Bi2Se3 | Jain, Rakshit; BOSE, ARNAB; Richardella, Anthony; Pillsbury, Timothy; Ou, Yongxi; Samarth, Nitin; Buhrman, Robert; Ralph, Daniel | We study bilayers made from thin films of the topological insulator Bi 2Se 3 with CoFeB, apply a thermal gradient using an adjacent heater, and measure voltage signals arising from spin currents via the inverse spin Hall effect. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1223 | Spin textures in a silver sulfide proustite | Koyama, Sean; Rondinelli, James | In this talk, I will present a first-principles electronic structure study of proustite, a polar Ag 3AsS 3 sulfide, and related A 3BQ 3 chalcogenides. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1224 | Observation a Chiral Electronic Continuum in the Giant Rashba Spin-Split System, BiTeI | Lee, Alexander; Peng, Bo; Du, Kai; Kung, Hsiang-Hsi; Monserrat, Bartomeu; Cheong, Sang-Wook; Blumberg, Girsh | In our study, we used polarization-resolved Raman scattering to probe the Rashba continuum. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1225 | First-principles study on Giant Hidden Rashba Effects in novel Two-Dimensional Si2Bi2 | Lee, Seungjun; Kwon, Young-Kyun | Here, through first-principles density functional theory and model Hamiltonian calculations, we investigate giant spin-layer locking observed in novel two-dimensional materials Si 2Bi 2. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1226 | Non-orthogonal spin-momentum locking in strongly spin-orbit coupled materials | Chiu, Wei-Chi; Hakioglu, Tugrul; Markiewicz, Robert; Singh, Bahadur; Bansil, Arun | [1] Here, we discuss the non-magnetic impurity scattering as a candidate mechanism to this isotropic NOSML state. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1227 | Nonequilibrium Noise Measurement of a spin current induced by the spin Seebeck effect | Zhao, Xuanhan; Chen, Liyang; Natelson, Douglas; Liu, Changjiang; Hong, Deshun; Bhattacharya, Anand | Nonequilibrium Noise Measurement of a spin current induced by the spin Seebeck effect | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1228 | Design principles for selecting interfaces between Rashba compound and a ferroelectric film that would reverse spin texture | Zhang, Xiaoli; Mera Acosta, Carlos; Zunger, Alex | We find the minimal design principles leading to R spin texture reversal through ferroelectric switching. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1229 | Inverse design of co-functionaity: Discovery of Rashba materials that are also topological insulators and Rashba materials that are also ferroelectrics | Mera Acosta, Carlos; Fazzio, Adalberto; Dalpian, Gustavo; Zunger, Alex | We demonstrate design of two types of cross fuctionalities involving co existence of the Rashba effect with “effect X”=either topology or ferroelectricity. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1230 | Magnetic Hamiltonian Engineering by Light-Matter Interaction | Lin, Zexun; Rodriguez-vega, Martin; Fiete, Gregory | In this work, we explore the flexibility and magnitude of Hamiltonian engineering by photon-phonon coupling. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1231 | Spin texture and Berry phase of heavy-mass holes confined in SiGe two-dimensional quantum well system under the coexistence of Rashba and Dresselhaus spin-orbit interactions | Tojo, Tatsuki; Takeda, Kyozaburo | We extend DKK’s k.p perturbation approach by take into account the R- and D-relating SOIs up to the 2nd-order terms crossing with k.p term, and computationally explore ST and BP. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1232 | Orbital Magnetoelectric effect in px-py Zigzag nanoribbon. | Cysne, Tarik; Canonico, Luis; Guimarães, Filipe; Muniz, Roberto; Rappoport, Tatiana | Motivated by the recent synthetization of the monolayer of bismuthene on SiC substrate, which can be effectively described by a simple two orbitals model with strong atomic spin-orbit coupling, we study the spin and orbital angular momentum response in px-py zigzag nanoribbon to an applied longitudinal electric field. | Session 71: Spin-Orbitronics in Semiconductor, Topological, and 2D Materials |

1233 | Thermodynamics of computation with chemical and electronic architectures | Esposito, Massimiliano | I will start by briely reviewing some general results on the fundamental limits and on the cost-speed-accuracy tradeoffs of computation. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1234 | Entropy production and thermodynamics of information under protocol constraints | Kolchinsky, Artemy; Wolpert, David | We investigate bounds on the entropy production (EP) and extractable work involved in transforming a system from some initial distribution p to some final distribution p′, given the driving protocol constraint that the dynamical generators belong to some fixed set. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1235 | Maximizing fluctuation exploitation in a simple information ratchet | Saha, Tushar; Lucero, Joseph Neil; Ehrich, Jannik; Sivak, David; Bechhoefer, John | We present an analagous Maxwell Demon system whereby a particle with mass can be lifted by a spring attached to a stage without direct effort by simply observing its motion as it bounces up and down. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1236 | Maximizing the performance of information engines | Saha, Tushar; Lucero, Joseph Neil; Ehrich, Jannik; Sivak, David; Bechhoefer, John | We introduce a “textbook” model of an information engine and experimentally study it. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1237 | Entropy production in isolated systems initialized with finite reservoirs | Ilic, Velimir; Korbel, Jan; Wolpert, David | A series of pioneering papers investigated the thermodynamics of isolated systems that are split into a “system of interest” and a “heat bath”, where those two subsystems are initially statistically independent, and the heat bath is initially coupled to an infinite external reservoir so that its initial distribution is Boltzmann [Jar 2000, E&L 2010, P&E 2019]. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1238 | Estimating entropy production by machine learning of short-time fluctuating currents | Otsubo, Shun; Ito, Sosuke; Dechant, Andreas; Sagawa, Takahiro | On the basis of the results, we develop an efficient estimation algorithm by combining the short-time TUR with machine learning techniques such as the gradient ascent. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1239 | Information efficiency of bacterial chemotaxis | Mattingly, Henry; Kamino, Keita; Machta, Benjamin; Emonet, Thierry | Past studies have used information theory to understand the maximum amount of information biological sensing systems can transmit, showing that in some cases they can approach the theoretical limits. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1240 | Functional Thermodynamics of Maxwellian Ratchets: Constructing and Deconstructing Patterns, Randomizing and Derandomizing Behaviors | Jurgens, Alexandra; Crutchfield, James | These methods accurately determine thermodynamic operating regime for finite-state Maxwellian demons with arbitrary numbers of states and transitions. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1241 | Use of Carnot’s Engine and Bernoulli’s Pump to identify efficiency of information processing for computing beyond Moore’s Law | Shankar, Sadasivan | In this paper, we illustrate a theretical framework that we have developed for extending Landauer-type formalism for elementary information processing to architectures and systems. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1242 | Nonequilibrium thermodynamics of circadian oscillations: Interplay between energy dissipation, robustness, and coherence | Behera, Agnish; Vaikuntanathan, Suriyanarayanan | Here we take a minimal model that includes biophysical mechanisms like differential affinity and ultrasensitivity and look at their contribution towards dissipation and generating oscillations that are robust. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1243 | Statistical inference of scale dependent biological activity using carbon nanotubes | Bacanu, Alexandru; Pelletier, James; Jung, Yoon; Fakhri, Nikta | Our analysis provides a general tool to characterize steady state nonequilibrium activity in high dimensional spaces. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1244 | A Phase Transition Between Random (Fragile) and Correlated (Robust) Phases of Input-Output Maps | Mohanty, Vaibhav; Louis, Ard | We present a generalized statistical physics model of discrete input-output maps arising from entropy maximization with a single constraint on the global robustness. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1245 | Entropic cost to accurately solve the boolean satisfiability problem using a stochastic discrete system. | Vroylandt, Hadrien; Greenberg, Jonah; Gingrich, Todd | I will present a set of results that connect the accuracy to the entropic cost of computation in stochastic processes. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1246 | Stochastic thermodynamics in uncertain environments | Korbel, Jan; Wolpert, David | We explore the thermodynamic implications of such uncertainty in the parameter vector. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1247 | Thermodynamic Uncertainty Relations for Multipartite Processes | Kardes, Gülce; Wolpert, David | Here we show how to extend the previously derived TURs to those scenarios by exploiting a recently introduced framework of the thermodynamics of interacting systems [arXiv: 2003.11144]. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1248 | Information Phase Transitions in Random Classical Circuits | Lyons, Anasuya; Choi, Soonwon; Altman, Ehud | In this work, we study a classical analogue of the phase transition by investigating random classical circuits interspersed by bit-erasure errors in one dimension. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1249 | A Stochastic Model for Logic Circuits | Gao, Chloe; Crooks, Gavin; Limmer, David | We introduce a minimal stochastic model for complementary logic gates built with field-effect transistors. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1250 | Finite-Time Landauer Principle | Proesmans, Karel; Ehrich, Jannik; Bechhoefer, John | We present a general framework for minimizing the average work required when full control of a system’s microstates is possible. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1251 | Stochastic Thermodynamics of Non-Linear Electronic Circuits: A Realistic Framework for Thermodynamics of Computation | Freitas, Jose; Delvenne, Jean-Charles; Esposito, Massimiliano | In this contribution we develop a formalism that allows us to construct thermodynamically consistent stochastic models of arbitrary circuits. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1252 | The bleary-eyed Maxwell demon: a mutual information-fueled colloidal engine | Paneru, Govind; Dutta, Sandipan; Sagawa, Takahiro; Tlusty, Tsvi; Pak, Hyuk Kyu | Here, by directly controlling and gauging the capacity of the demon’s detection channel, we extract the full mutual information-work performance curve for a cyclic colloidal engine operating in nonequilibrium steady-state and study the efficiency fluctuations. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1253 | The Energetic Cost of Different Biological Strategies to Transfer Information | Bryant, Samuel; Machta, Benjamin | Here we explore the energetic cost of sending a signal as a function of frequency and spatial separation between the sender and receiver in the context of these strategies, computing a lower bound on the energetic cost of sending a bit of information. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1254 | Density matrix formulation of dynamical systems | Das, Swetamber; Green, Jason | Here, we establish a density matrix formalism for this purpose that applies to classical dynamical systems and is analogous to the density matrix formulation of quantum mechanics. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1255 | Skewed Thermodynamic Geometry and Optimal Free Energy Estimation | Blaber, Steven; Sivak, David | We extend the thermodynamic-geometry framework to higher-order moments of energy dissipation, accounting for time-reversal asymmetry, which allows us to design protocols (dynamic variations of control parameters) that maximize the accuracy and precision of free energy estimators. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1256 | Thermodynamics of Non-Elementary Chemical Reaction Networks | Avanzini, Francesco; Falasco, Gianmaria; Esposito, Massimiliano | We develop a thermodynamic framework for closed and open chemical networks applicable to non-elementary reactions that do not need to obey mass action kinetics. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1257 | Irreversibility in biological active matter | Li, Junang; Horowitz, Jordan; Fakhri, Nikta | We use a lossless compression algorithm to quantify the information loss between forward and backward processes. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1258 | Information geometry of chemical thermodynamics | Yoshimura, Kohei; Ito, Sosuke | We introduce information geometry related to the Gibbs free energy of an ideal dilute solution, and discuss its thermodynamic interpretation. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1259 | Driven-dissipative dynamics of active cytoskeletal networks underlie near-critical energy fluctuations | Floyd, Carlos; Levine, Herbert; Jarzynski, Christopher; Papoian, Garegin | Here we use agent-based simulations with a computational routine for quantifying entropy production to show that cytoquakes’ origins lie in the inherent driven-dissipative dynamics of active cytoskeletal networks, similarly to models exhibiting self-organized criticality. | Session 72: Stochastic Thermodynamics of Biological and Artificial Information Processing – |

1260 | Advanced Dielectric Polymeric Materials with Rational Design of Nano-Morphologies | Chen, Xin; Zhang, Qiyan; Zhang, Tian; Zhang, Qiming | In this talk, we will present several strategies to modify the nanostructures for developing polymer dielectrics with outstanding performance. | Session 73: Structure and Dynamics of Charged Polymers |

1261 | The nanostructure and ion dynamics of novel hydrocarbon ionene AEMs via scattering and simulation | Schibli, Eric; Holdcroft, Steven; Frisken, Barbara | We have investigated a promising series of fully aromatic hydrocarbon ionene anion-exchange membranes (AEMs) utilizing a combination of X-ray scattering and molecular dynamics simulations to elucidate the morphology of these materials and have utilized molecular dynamics to investigate the role of cation and polymer architecture in ion transport dynamics. | Session 73: Structure and Dynamics of Charged Polymers |

1262 | Charging Dynamics and Structure of Ionic Liquids in Nanoporous Supercapacitors | Breitsprecher, Konrad; Holm, Christian; Kondrat, Svyatoslav | Charging Dynamics and Structure of Ionic Liquids in Nanoporous Supercapacitors | Session 73: Structure and Dynamics of Charged Polymers |

1263 | Intra-chain electrostatic correlations govern charge regulation of weakly dissociating polyelectrolytes | Ghasemi, Mohsen; Larson, Ronald | Here, we develop a detailed model that combines an acid-base equilibrium with a random phase approximation (RPA) of electrostatic correlations for a solution containing weak polyacids. | Session 73: Structure and Dynamics of Charged Polymers |

1264 | Field Theory Description of Polyelectrolyte-Surfactant Coacervate Phase Behavior | Madinya, Jason; Sing, Charles | In this work we present a field theoretic calculation(1) for modeling phase separation in charged polymer and surfactant solutions, where we treat micelle surface sites as permanent sites interacting with polymer density fields. | Session 73: Structure and Dynamics of Charged Polymers |

1265 | Effect of Added Salt on Disordered Poly(ethylene oxide)-Block-Poly(methyl methacrylate) Copolymer Electrolytes | Shah, Neel; Dadashi-Silab, Sajjad; Galluzzo, Michael; Chakraborty, Saheli; Loo, Whitney; Matyjaszewski, Krzysztof; Balsara, Nitash | We studied the effect of salt addition on a diblock copolymer system with a negative Flory-Huggins interaction parameter, χ, indicative of attractive interactions between the two blocks. | Session 73: Structure and Dynamics of Charged Polymers |

1266 | Conformation and aggregation of polyelectrolyte in poor solvents | Duan, Chao; Wang, Rui | Here, we develop a theory by systematically including the electrostatic interactions into the self-consistent field theory for polymers to study the single-chain conformation and multi-chain aggregation of PE in poor solvents. | Session 73: Structure and Dynamics of Charged Polymers |

1267 | A computational approach to characterize gating in ion channels | Guardiani, Carlo; Costa, Flavio; Giacomello, Alberto | Since this process occurs on a timescale not reachable by MD simulations, we employed Targeted MD, a technique that imposing a bias on RMSD, steers the molecule between fixed end states. | Session 73: Structure and Dynamics of Charged Polymers |

1268 | Controlling the Properties of Ion Containing Polymers, Hydrogels and Membranes | Olvera De La Cruz, Monica | Here we explore the physical properties, including structure, ion transport and reconfigurability of ion-containing polymers, gels and membranes in bulk and confinement for ionic devices utilization. | Session 73: Structure and Dynamics of Charged Polymers |

1269 | Self Assembly of Block Copolymers in Ionic-liquid Cured Epoxy | Liu, Deborah; Krogstad, Daniel | In this work, the ability of ionic liquids to act as both a structure directing and curing agent in epoxy/block copolymer (BCP) blends is discussed. | Session 73: Structure and Dynamics of Charged Polymers |

1270 | Effect of Cluster Cohesion on Dynamics of Ionic Polymers in Solutions: MD Simulations Studies | Kosgallana, Chathurika; Grest, Gary; Perahia, Dvora | We find that the dynamics of the polymer that is constrained on the length scale of the ionic cluster in toluene is enhanced as tiny quantities of ethanol are added. | Session 73: Structure and Dynamics of Charged Polymers |

1271 | A Coarse-grained Approach to Understanding the Behavior of Polyelectrolyte Solutions | Kaur, Supreet; Yethiraj, Arun | We present a coarse-grained approach to modeling polyelectrolyte solutions, with a goal of studying large systems with adequate chemical detail, including explicit solvent. | Session 73: Structure and Dynamics of Charged Polymers |

1272 | Polyelectrolyte gels in salt solutions: a computational study | Wang, Zilu; Jacobs, Michael; Dobrynin, Andrey | To understand the factors influencing the PG swelling, we performed coarse-grained molecular dynamics simulations of PGs in salt solutions. | Session 73: Structure and Dynamics of Charged Polymers |

1273 | Defect Chemistry and Dopability of Telluride Diamond-Like Semiconductors and Ordered Vacancy Compounds for Thermoelectric Applications | Gomes, Lidia; Qu, Jiaxing; Adamczyk, Jesse; Toberer, Eric; Ertekin, Elif | We consider the I BIIITe 2 with I B=(Cu,Ag), III=(In,Ga) and Cu 2(Zn,Cd,Hg)(Si,Ge,Sn)Te 4 material space, and use first-principles methods and experimental phase boundary mapping to comprehensively assess dopabilities in this search space. | Session 74: Thermal and Electronic Properties |

1274 | How do defects limit the ultrahigh thermal conductivity of BAs? A first principles study | Fava, Mauro; Protik, Nakib; Li, Chunhua; Ravichandran, Navaneetha Krishnan; Carrete, Jesus; van Roekeghem, Ambroise; Madsen, Georg; Mingo, Natalio; Broido, David | Using first principles calculations, we determine the thermal conductivity reduction induced by different group IV impurities in BAs as a function of concentration and charge state. | Session 74: Thermal and Electronic Properties |

1275 | Effect of Stress-Strain Profile on Bulk Thermal Conductivity | Gunay, Ahmet; Shiomi, Junichiro | After obtaining the mechanical properties, we perform laser flash analysis and differential scanning calorimetry to obtain the bulk thermal conductivity of the samples. | Session 74: Thermal and Electronic Properties |

1276 | Far-infrared studies of shallow thermal donors and dilute impurities in high-purity silicon | Martinez, Vladimir; Tanner, David; adhikari, rana; Arai, Koji; Brooks, Aidan; Wipf, Christopher | Using the results of our transmission spectra, we can determine the type of impurities in the sample and their concentrations. | Session 74: Thermal and Electronic Properties |

1277 | Adiabatic and nonadiabatic contributions to the cross section for carrier capture by defects in semiconductors | Li, Guanzhi; Yu, Yue; Nichols, Laura; O’Hara, Andrew; Barmparis, Georgios; Pantelides, Sokrates; Zhang, Xiaoguang | Here we report the development of a faster and more accurate time-domain integration method for calculations of capture cross sections that are converged with respect to the number of phonon modes. | Session 74: Thermal and Electronic Properties |

1278 | Piezoresistance in nano-silicon | Rowe, Alistair; Arscott, Steve; McCallum, Jeffrey; Johnson, Brett; Lew, Christopher; Li, Heng; Thayil, Abel; Filoche, Marcel | Piezoresistance in nano-silicon | Session 74: Thermal and Electronic Properties |

1279 | Band Structure Modifications of Ag2Se by Sulfur: A Density Functional Theory Study | Makeev, Maxim; Sahu, Ayaskanta; Rajput, Nav Nidhi | In this work, the band-structure analysis of crystalline Ag 2Se with and without substitutional sulfur atoms is performed using density functional theory. | Session 74: Thermal and Electronic Properties |

1280 | Anomalous Hopping Conduction Discovered in N-Type a-Si | Western, Brianna; Harcrow, Michael; Syllaios, Athanasios; Lopes, Vincent; Littler, Christopher | This work presents measurements of dark conductivity in amorphous silicon doped with high amounts of phosphine ([PH 3]/[SiH 4] = 0.01 – 0.03) and grown with argon dilution that have yielded an anomalous hopping conduction mechanism: ln σ ∝ 1/T p where p ≈ 0.75, determined by Resistance Curve Derivative Analysis. | Session 74: Thermal and Electronic Properties |

1281 | Anomalous Hopping and Multi-Phonon Hopping Charge Transport in Amorphous Silicon-Germanium Alloy Thin Films | Stolik Valor, Lis; Eslamisaray, Mohammad; Kakalios, James | We describe studies that find that the electronic mobility gap model traditionally employed to describe charge transport in a-Si:H is not the best description for a-Si xGe 1-x:H alloys. | Session 74: Thermal and Electronic Properties |

1282 | Formation and Diffusion of Charged and Neural Defect States in Crystalline GeSe for Synaptic Electronics | Bursi, Luca; Chouhan, Rajiv K.; Catellani, Alessandra; Calzolari, Arrigo | Here by means of state-of-the-art high-throughput simulations workflows for first principles condensed matter simulations, as implemented in the AiiDA infrastructure for the Quantum ESPRESSO, we study charged and neural defect states in GeSe chalcogenide with particular attention to their formation energies and diffusion barriers. | Session 74: Thermal and Electronic Properties |

1283 | Scanning Tunneling Spectroscopy of Cubic Boron Arsenide Single Crystals | Lee, Hwijong; Gamage, Geethal Amila; Lyons, John; Tian, Fei; Smith, Brandon; Glaser, Evan; Ren, Zhifeng; Shi, Li | Here, we report scanning tunneling spectroscopy (STS) measurements of the electronic structures of as-grown and in situ cleaved BAs single crystal surfaces. | Session 74: Thermal and Electronic Properties |

1284 | Copper Defects and Charge Collection in Cadmium Telluride Photovoltaic Devices | Walker, Trumann; Nietzold, Tara; Mohan-Kumar, Niranjana; Stückelberger, Michael; Colegrove, Eric; Lai, Barry; Bertoni, Mariana | Here, we use synchrotron X-ray microscopy to probe the nanoscale distribution of Cu and correlate it to local charge collection in CdTe photovoltaic devices. | Session 74: Thermal and Electronic Properties |

1285 | Electronic and magnetic properties of pristine and lanthanide element doped yttrium iron garnet | KC, Santosh; Paudyal, Durga | Using first-principles electronic structure calculations, we investigate these properties in yttrium iron garnet (YIG). | Session 74: Thermal and Electronic Properties |

1286 | Manipulating Impurities and Defects During Semiconductor Epitaxy with Light | Alberi, Kirstin | This talk will focus on the use of light as an independent and tunable energy source that can be applied to modify growth processes. | Session 75: Thin Films and Nanostructures |

1287 | Investigating Cation Disorder in ZnGeP2 Thin Films Using Resonant Energy X-ray Diffraction | Schnepf, Rekha; Levy-Wendt, Ben; Tellekamp, Marshall; Ortiz, Brenden; Melamed, Celeste; Schelhas, Laura; Stone, Kevin; Toney, Michael; Toberer, Eric; Tamboli, Adele | In this work, we present two methods used to quantify cation disorder in ZnGeP 2 thin films: a stretching parameter calculated from lattice constants, c/a, and an order parameter determined from site occupancies, S. | Session 75: Thin Films and Nanostructures |

1288 | Self-trapped exciton assisted energy transfer from the band edge to Mn dopant in Mn2+-doped 2D organometal halide perovskites | Sarang, Som; Delmas, William; Cherrette, Vivien; Naghadeh, Sara; Zhang, Jin | Organo-metal halide perovskites (OMHPs) are relatively new entrants in the arena of doping as a means of tuning semiconductor functionalities, although initial efforts have demonstrated improved quantum yield and broadband emission in Mn-doped OMHPs. | Session 75: Thin Films and Nanostructures |

1289 | Sub-10 meV Light Emission from Chemically Controlled Donor-Acceptor Defect Pairs in Solution-Processed 2D Hybrid Perovskites | Sanni, Adedayo; Rury, Aaron | In this presentation we highlight a materials synthesis method that controls light emission below the optical gap from defects in hybrid lead iodide self-assembled quantum wells (SAQWs). | Session 75: Thin Films and Nanostructures |

1290 | Semiconductor Quantum Dots: Dopant versus Free Carrier Profiles | Zimmerman, Alexandra; Fedele, Grace; Walrath, Jenna; Greenhill, Christian; Del Gaudio, Davide; Goldman, Rachel | In this work, we are investigating the locations of the extra electrons and their parent donors using a combination of experimental and computational methods, namely local-electrode atom-probe tomography and self-consistent Schrödinger-Poisson simulations based on effective mass theory. | Session 75: Thin Films and Nanostructures |

1291 | "Point Defects in Lead Sulfide: A first-principles study" N. Mishra and G. Makov Dept. of Materials Engineering, Ben-Gurion University of the Negev, Beer Sheva 84105, Israel | Mishra, Neeraj; Makov, Guy | The energetic and electronic properties of point defects in lead sulfide were studied using first-principles methods. | Session 75: Thin Films and Nanostructures |

1292 | Exciton–phonon coupling in resonant Raman scattering: intrinsic attributes and extrinsic tunability in ZnTe of different dimensionalities | Yi, Yingyan; Marmon, Jason; Chen, Yuanping; Zhang, Fan; Sheng, Tao; Wijewarnasuriya, Priyalal; Zhang, Haitao; Zhang, Yong | We show that in ZnTe, in contrast to the previous reports, R21 exhibits a much larger intrinsic value and minimal change from bulk to 30 nm nanowire, indicating previously reported size dependences were likely affected by extrinsic mechanisms. | Session 75: Thin Films and Nanostructures |

1293 | Emission from localized states in few-layer InSe (Part1: Theory) | Song, Kok Wee; Magorrian, Samuel; Falko, Vladimir | With this model, we find that the scattering processes between different quantized modes due to quantum confinement play a crucial role in forming the hole-acceptor bound pair. | Session 75: Thin Films and Nanostructures |

1294 | Emission from localized states in few-layer InSe: Experiment | Lu, Zhengguang; Song, Kok Wee; Shcherbakov, Dmitry; Jiang, Yuxuan; Memaran, Shahriar; Zheng, Wenkai; Watanabe, Kenji; Taniguchi, Takashi; Magorrian, Samuel; Balicas, Luis; Lau, Chun Ning; Falko, Vladimir; Smirnov, Dmitry | We show that the emission from both excitons and localized states can be controlled by varying carrier density, electric or magnetic field. | Session 75: Thin Films and Nanostructures |

1295 | Carrier localization in quaternary Ga1-xMnxAs1-yPy ferromagnetic semiconductor films | Riney, Logan; Dong, Sining; Liu, Xinyu; Guo, Lei; Zheng, Ren-Kui; Wang, Jiashu; Li, Xiang; Bac, Seul-Ki; Kossut, Jacek; Dobrowolska, Malgorzata; Furdyna, J; Assaf, Badih | By comparing the total hole concentrations obtained from the number of acceptors and compensating donors to the Hall carrier density, we find that the number of itinerant holes is significantly less that the total hole concentration. | Session 75: Thin Films and Nanostructures |

1296 | Surface electronic structure of H/InAs(001)-4×2 studied by synchrotron radiation | Chuang, Chien Wen; Cheng, Yi-Ting; Pi, Tun-Wen; Chainani, Ashish | We report a high-resolution synchrotron radiation (hv = 40 – 160 eV) photoemission study to clarify effects of hydrogenation on the electronic structure of undoped, n-type, and p-type InAs(001). | Session 75: Thin Films and Nanostructures |

1297 | Structural and Electronic Properties of 3×1 Si (Ge)-Terminated Diamond (100) Surfaces | Gomez, Hector; Groves, Michael; Neupane, Mahesh; Ruzmetov, Dmitry; Birdwell, A.; Weil, James; Shah, Pankaj; Ivanov, Tony | Motivated by this, we perform a DFT study into clean and oxidized variants of the reconstructed Si (Ge)-terminated diamond (100) surfaces. | Session 75: Thin Films and Nanostructures |

1298 | Band Gap Engineering of host GaAs through deposited PbS quantum dots | Bhowmick, Mithun; Singh, Akhilesh; Barik, Puspendu; Xi, Haowen; Ullrich, Bruno | In this talk, we report photoluminescence studies in solvent deposited PbS quantum dots on undoped GaAs substrates. | Session 75: Thin Films and Nanostructures |

1299 | Diblock Copolymer Melts of Linear Chains, Rings and Trefoil Knots in Lamellar Morphology: A Molecular Dynamics Simulations Study | Carrillo, Jan-Michael; Kumar, Rajeev; Sumpter, Bobby | We present results of coarse-grained molecular dynamics simulations of phase separating diblock copolymer melts having different chain topologies. | Session 76: Topological Effects in Soft Matter |

1300 | Topological Tuning of Polymer and DNA Dynamics | Michieletto, Davide | In this talk, I will discuss how subtle architecture-specific topological interactions called “threadings” can be identified using persistence homology [1] and present numerical evidence of how they can drive the onset of a "topological glass" in systems of ring polymers [2,3]. | Session 76: Topological Effects in Soft Matter |

1301 | Nonlinear Dynamics of Nonconcatenated Entangled Ring Polymers | Rubinstein, Michael; Parisi, Daniele; Costanzo, Salvatore; Jeong, Youncheol; Ahn, Junyoung; Chang, Taihyun; Vlassopoulos, Dimitris; Halverson, Jonathan; Kremer, Kurt; Ge, Ting; Grest, Gary; Srinin, Watee; Grosberg, Alexander | We develop a shear slit model explaining many subtle details of observed conformations and dynamics as well as the chain length-dependent behavior of viscosity in the non-universal regime at large shear rates. | Session 76: Topological Effects in Soft Matter |

1302 | Free Energy of a Knotted Polymer Confined to Narrow Cylindrical and Conical Channels | Polson, James; Hastie, Cameron | For cylindrical confinement, we examine polymers with a single knot of topology 3 1, 4 1, or 5 1, as well as unknotted polymers that are capable of forming S-loops. | Session 76: Topological Effects in Soft Matter |

1303 | The many faces of topological defects in smectic liquid crystals | Monderkamp, Paul; Wittmann, Rene; Smallenburg, Frank; Loewen, Hartmut | As previous work has largely focused on understanding the topological defects in nematic liquid crystals, our goal is to quantify the topological features of smectic states in confinement. | Session 76: Topological Effects in Soft Matter |

1304 | Topological entanglement of polymers and viscoelasticity | Panagiotou, Eleni | In this talk we will see how rigorous measures of topological complexity from Knot Theory can be applied to quantify polymer entanglement. | Session 76: Topological Effects in Soft Matter |

1305 | Predicting Degeneracy and Topological Properties in 2D Phononic Band Diagrams | Dethe, Tejas; Sarkar, Siddhartha; Marincic, Matevz; Zhilkina, Polina; Kosmrlj, Andrej | We can draw analogies between band diagrams in phononic crystals that describe wave propagation and electronic band diagrams using the well-established tools in hard condensed matter theory. | Session 76: Topological Effects in Soft Matter |

1306 | Topological-Order Beyond 2D U(1) Systems: A Novel Perspective on Solidification and Curvature in Crystals and Glassy Solids | Gorham, Caroline | We suggest that the existence of glassy solids is an artifact of quaternion orientational order parameter undergoing a phase transition in the quaternion plane (4D/3D+1t). | Session 76: Topological Effects in Soft Matter |

1307 | When Do Polyelectrolytes Entangle? | Jacobs, Michael; Dobrynin, Andrey | Here, we develop an approach based on a scaling relationship between solution correlation length ξ≈lgν/B and number of monomers per correlation blob g for polymers with monomer projection length l. Numerical coeffiecients B are obtained from plateaus of normalized specific viscosity ηsp(c)cα/N as a function of monomer concentration c with degree of polymerization N. Exponent α=1/(1-3ν) describes the concentration dependence of the number of monomers per correlation blob, g∼c α. | Session 76: Topological Effects in Soft Matter |

1308 | Disentangling the Dynamics of Prime Knots | Park, Hyo Jung; Mahadevan, Lakshminarayanan; Lappala, Anna | With the help of Molecular Dynamics simulations, we build a framework to analyze correlated motions in prime knots modeled as polymer chains, and study how these motions relate to their local structural properties. | Session 76: Topological Effects in Soft Matter |

1309 | Discovering Topological Invariants in Inhomogeneous Polymeric Systems | Kumar, Rajeev | In this talk, I will present our work related to understanding topological invariants in melts of linear and ring polymers. | Session 76: Topological Effects in Soft Matter |

1310 | Impurity models and the development of quantum cluster approaches to lattice models of quantum condensed matter | Krishnamurthy, Hulikal | My aim in this talk will be to provide a historical perspective on the evolution of computational quantum many-body ideas and methods, starting from the first numerical solutions of quantum impurity problems leading on to the development of modern quantum cluster theories of strongly correlated and disordered systems, which is the subject of this symposium. | Session 77: Twenty Years of Quantum Cluster Theory: Recent Progress |

1311 | Quantum Cluster Theory of Unconventional Superconductivity | Maier, Thomas | Quantum cluster theories provide an important framework to give insight into the complex behavior and different quantum states observed in correlated electron materials. | Session 77: Twenty Years of Quantum Cluster Theory: Recent Progress |

1312 | Quantum cluster theories for disordered electron systems. | Terletska, Hanna | In this talk, I will discuss the recently developed Typical Medium Dynamical Cluster Approximation (TMDCA) [1], an effective medium quantum cluster approach for disordered systems. | Session 77: Twenty Years of Quantum Cluster Theory: Recent Progress |

1313 | Cluster dynamical mean field studies of two-particle response functions in the Hubbard model | Gull, Emanuel | This talk will introduce susceptibility calculations and show comparisons to a range of experimental two-particle probes in the cuprates, including NMR, neutron spectroscopy, and M-EELS. | Session 77: Twenty Years of Quantum Cluster Theory: Recent Progress |

1314 | Multiscale approaches to strongly correlated systems in and out of equilibrium | Fotso, Herbert | We will discuss implementations of this multiscale many body approach, the results they have yielded and some challenges that persist. | Session 77: Twenty Years of Quantum Cluster Theory: Recent Progress |

1315 | Recent advances in light induced superconductivity | Cavalleri, Andrea | I will discuss how coherent electromagnetic radiation at infrared and TeraHertz frequencies can be used to drive collective excitations in solids and especially experiments in which superconducting correlations can be induced at temperatures higher than the thermodynamic transition temperature. | Session 78: Ultrafast Dynamics of Coupled Electrons and Atomic Motions: Experiments and Precise Simulations |

1316 | Ultrafast dynamics of coupled electrons, phonons and excitons from first principles | Bernardi, Marco | After reviewing this framework, I will present a numerical approach to evolve in time the coupled Boltzmann transport equations (BTEs) of electrons and phonons, using ab initio electron-phonon and phonon-phonon interactions together with a parallel algorithm to explicitly time step the BTEs. | Session 78: Ultrafast Dynamics of Coupled Electrons and Atomic Motions: Experiments and Precise Simulations |

1317 | Energy conversion pathways in graphite from attosecond X-ray spectroscopy | Sidiropoulos, Themistoklis; Di Palo, Nicola; Rivas, Daniel; Severino, Stefano; Reduzzi, Maurizio; Nandy, Biplob; Bauerhenne, Bernd; Krylow, Sergei; Vasileiadis, Thomas; Danz, Thomas; Eliott, Peter; Sharma, Sangeeta; Dewhurst, Kay; Ropers, Claus; Joly, Yves; Garcia, Martin; Wolf, Martin; Ernstorfer, Ralph; Biegert, Jens | At the earliest times, already during photogeneration of carriers, we observe a competition between different carrier scattering effects and the excitation of strongly coupled optical phonons. | Session 78: Ultrafast Dynamics of Coupled Electrons and Atomic Motions: Experiments and Precise Simulations |

1318 | Time-dependent potential energy surfaces from the exact factorization: A predictive first-principles approach to ultra-fast non-adiabatic dynamics | Gross, Eberhard K | As a second possibility, a beyond-BO many-body Green function approach will be presented [8]. | |

1319 | Observables of real-time lattice dynamics in time-dependent density functional theory | Huebener, Hannes | I will discuss real-time simulations of lattice vibrations in solids and their signatures in spectroscopy. | |

1320 | Acoustic probes for plasticity in amorphous materials | Tanguy, Anne; Lund, Fernando; Gravouil, Anthony; GIORDANO, VALENTINA; Luo, Haoming; Desmarchelier, Paul | We will discuss in this talk the signature of plasticity in acoustic scattering in amorphous materials. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1321 | Atomic nonaffinity as structural indicator of protocol-dependent plasticity in amorphous solids | Xu, Bin; Falk, Michael; Patinet, Sylvain; Guan, Pengfei | Based on a perturbation analysis of the potential energy landscape, we derive a new structural indicator, termed the atomic nonaffinity, which qualifies the contribution of an individual atom to the total nonaffine modulus. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1322 | Understanding The Degree of Cluster Expansions | Barroso-Luque, Luis; Ceder, Gerbrand | Notable extensions to include multi-lattice systems, and the use of new regression techniques have established the CE as a standard method in the computational study of multicomponent crystals. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1323 | Random-field Ising model criticality in glass-forming liquids | Guiselin, Benjamin; Berthier, Ludovic; Tarjus, Gilles | Combining umbrella sampling techniques with an extensive finite-size scaling analysis, we demonstrate the existence of a first-order transition line and of a random-field Ising model critical point in the thermodynamic limit [2]. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1324 | Field-induced freezing in the unfrustrated Ising antiferromagnet | Iaizzi, Adam | We study instantaneous quenches from infinite temperature to well below Tc in the two-dimensional (2D) square lattice Ising antiferromagnet in the presence of a longitudinal external magnetic field. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1325 | A scaling law describes the spin-glass response in theory, experiments and simulations | Paga, Ilaria; Zhai, Qiang; Baity-Jesi, Marco; Calore, Enrico; Gil-Narvion, Jose Miguel; Gordillo-Guerrero, Antonio; Iñiguez, David; Maiorano, Andrea; Marinari, Enzo; Martin-Mayor, Victor; Moreno-Gordo, Javier; Muñoz-Sudupe, Antonio; Navarro, Denis; Orbach, Raymond; Parisi, Giorgio; Perez-Gaviro, Sergio; Ricci-Tersenghi, Federico; Ruiz-Lorenzo, Juan Jesús; Schifano, Sebastiano Fabio; Seoane, Beatriz; Tarancon, Alfonso; Tripiccione, Raffaele; Yllanes, David; Cruz, Andrés; Fernández, Luis Antonio | We introduced a scaling law that describes the system’s response over its entire natural range of variation. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1326 | Temperature Chaos does exists in non-equilibrium spin-glass dynamics. | Moreno-Gordo, Javier; Baity-Jesi, Marco; Calore, Enrico; Cruz, Andrés; Fernández, Luis Antonio; Gil-Narvion, Jose Miguel; Gonzalez-Adalid, Isidoro; Gordillo-Guerrero, Antonio; Iñiguez, David; Maiorano, Andrea; Marinari, Enzo; Martin-Mayor, Victor; Muñoz-Sudupe, Antonio; Navarro, Denis; Paga, Ilaria; Parisi, Giorgio; Perez-Gaviro, Sergio; Ricci-Tersenghi, Federico; Ruiz-Lorenzo, Juan Jesús; Schifano, Sebastiano Fabio; Seoane, Beatriz; Tarancon, Alfonso; Tripiccione, Raffaele; Yllanes, David | I shall argue that an effect that closely mimics Temperature Chaos is, indeed, present in the non-equilibrium dynamics of a spin glass. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1327 | Analysis of two-level systems and mechanical loss of amorphous coatings by non-cage-breaking and cage-breaking transitions | Jiang, Jun; Mishkin, Alec; Prasai, Kiran; Zhang, Rui; Bassiri, Riccardo; Fejer, Martin; Cheng, Hai-Ping | 129, 164507 (2008)], the TLSs we find for pure and doped tantala can be separated into two groups named non-cage-breaking transitions and cage-breaking transitions. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1328 | Transverse Collective Modes of Supercooled Liquids Obtained from Stress and Current Correlators | Fullmer, Alexander; Eapen, Jacob | In this work, we employ atomistic simulations on model glass forming liquids to investigate the shear stress correlations and the attendant relaxation behavior. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1329 | Understanding the boson peak in glasses and glassy polymers | Zaccone, Alessio | We will show, using numerical simulations on polymer systems and metallic glasses, and theoretical arguments, that the boson peak is instead strongly temperature-dependent provided that one correctly accounts for the role of temperature and instantaneous normal modes in molecular simulations of glasses. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1330 | Characterizing the structure of the disordered micellar regime of asymmetric diblock copolymers using simulations | Chawla, Anshul; Bates, Frank; Dorfman, Kevin; Morse, David | In this work, we perform molecular dynamics simulations of a coarse-grained model to study the disordered micellar state of asymmetric diblock copolymers with a minority block volume fraction of 0.125. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1331 | A method for the accurate determination of basins of attraction of jammed packings | Suryadevara, Praharsh; Martiniani, Stefano | We use this new scheme to produce accurate projections of basins of attraction of Hertzian particles in 2 dimensions. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1332 | The effect of different cooling rates on two-level system distributions | Mishkin, Alec; Jiang, Jun; Zhang, Rui; Prasai, Kiran; Bassiri, Riccardo; Fejer, Martin; Cheng, Hai-Ping | In this talk, I will present results from atomic simulations aimed to understand this observation. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1333 | Dynamical caging and activation in random Lorentz gas model | Biroli, Giulio; Charbonneau, Patrick; Felona, Giampaolo; Hu, Yi; Zamponi, Francesco | Mean-field theory predicts that a dynamical (or mode-coupling) transition leads to particle caging and hence glass formation. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1334 | Ab initio study of density-dependent structure of amorphous strontium titanate (a-SrTiO3) | Bhattarai, Bishal; Zhuravlev, Ivan; Medvedeva, Julia | In this talk, we present a thorough ab initio-based study of a-STO explaining the existing discrepancy in the Ti coordination while validating both experiments. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1335 | First Principles Model of Amorphous ALD Deposited Al2O3 | Harper, Angela; Morris, Andrew | Through the use of ab initio molecular dynamics (AIMD) we develop a model for a-Al 2O 3 which is verified experimentally by both X-ray Absorption Spectroscopy (XAS) and solid-state Nuclear Magnetic Resonance (NMR). | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1336 | Calculated Raman Spectra for LIGO’s Coating Amorphous Oxides | Zhang, Rui; Jiang, Jun; Mishkin, Alec; Yazback, Maher; Prasai, Kiran; Bassiri, Riccardo; Fejer, Martin; Cheng, Hai-Ping | We calculate Raman spectra from a density functional approach for several amorphous oxides that are candidate optical coating materials for gravitational wave detection interferometers. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1337 | Hydrogen doping is wide-bandgap amorphous In-Ga-O semiconductors | Medvedeva, Julia; Bhattarai, Bishal | Hydrogen doping is wide-bandgap amorphous In-Ga-O semiconductors | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1338 | The connection between the density of Two-level systems and density of Quasi-localised modes in glasses | JI, WENCHENG | In this work, I theoretically build up the relationship between $n_0$ and the density of QLMs based on the soft-potential model. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1339 | Multiscale Modeling of Plasticity in Amorphous Solids: Machine Learning Constitutive Response | Falk, Michael; Alix-Williams, Darius; Hinkle, Adam; Giovanis, Dimitrios; Kontolati, Katiana; Rycroft, Christopher; Shields, Michael | We aim to develop multiscale models of plastic flow and failure processes in amorphous solids, materials that exhibit a complete lack of crystalline order. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1340 | Using Machine Learning Approaches to Predict Atomic-Scale Glass Failure in Environmental Conditions | Lloyd, Victoria; Lu, Sarah; Peña, Jorge; Song, Ray; Wang, Cora; Hardin, Thomas; Percus, Allon; Wilson, Mark | This project aims to use a recurrent neural network with the long-short term memory mechanism to learn the dynamic processes behind fracture nucleation and predict likely locations of fracture nuclei. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1341 | Collective and finite-size effects on local yield distributions in mesoscopic models of amorphous plasticity | Korchinski, Daniel; Ruscher, Céline; Rottler, Joerg | We connect these regimes to finite-size effects originating in the mechanical noise and the drift velocity. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1342 | Characterizing the mechanical response of metallic glasses using spring network models | Nawano, Aya; Schroers, Jan; Shattuck, Mark; O’Hern, Corey | To analyze and interpret this data, we developed a spring network model, where springs can break and reform based on atomic rearrangements. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1343 | Modeling shear band formation in amorphous solids using a structuro-elasto-plasticity (StEP) model | Xiao, Hongyi; Zhang, Ge; Ivancic, Robert; Yang, Entao; Riggleman, Robert; Liu, Andrea; Durian, Douglas | In this study, a newly developed structuro-elasto-plasticity (StEP) model is used to capture the essential physics for brittle response. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1344 | Anderson transition in three-dimensional systems with non-Hermitian disorder | Huang, Yi; Shklovskii, Boris | We study the Anderson transition for three-dimensional (3D) N×N×N tightly bound cubic lattices where both real and imaginary parts of on-site energies are independent random variables distributed uniformly between -W/2 and W/2. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1345 | Comparison of computational methods for predicting plastic activity in amorphous materials | Richard, David; Ozawa, Misaki; Patinet, Sylvain; Stanifer, Ethan; Shang, Baoshuang; Ridout, Sean; Xu, Bin; Zhang, Ge; Morse, Peter; BARRAT, Jean-Louis; Berthier, Ludovic; Falk, Michael; Guan, Pengfei; Liu, Andrea; Martens, Kirsten; Sastry, Srikanth; Vandembroucq, Damien; lerner, edan; Manning, M Lisa | In this study, we investigate plasticity in a model glass former driven via Athermal Quasistatic Shear. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1346 | The encoding of rejuvenation and memory effects in hierarchical energy landscapes | Rahman, Mahajabin; Boettcher, Stefan | We introduce a toy model, the cluster model, developed based on the idea that aging is governed by record dynamics (RD)[1] in which rare events of record size allow a system to overcome energetic or entropic barriers, before reconfiguring into the next metastable state. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1347 | Structuro-elasto-plasticity (StEP) model for plasticity in disordered solids | Zhang, Ge; Xiao, Hongyi; Ivancic, Robert; Yang, Entao; Riggleman, Robert; Durian, Douglas; Liu, Andrea | A phenomenological model capable of capturing and predicting these behaviors from microscopic properties and interactions has long been sought. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1348 | Critical behaviors of Anderson transitions driven by non-Hermitian disorders | Luo, Xunlong; Ohtsuki, Tomi; Shindou, Ryuichi | Here, we report the universal critical behaviors of Anderson transitions driven by non-Hermitian disorders in three-dimensional (3D) Anderson model [2] and 3D U(1) model, that belong to 3D class AI† and 3D class A in the 38 classes respectively. | Session 79: Understanding Glasses and Disordered Matter Through Computational Models |

1349 | A low-cost composite variant of the r2SCAN density functional approximation | Grimme, Stefan; Hansen, Andreas; Mewes, Jan-Michael | We thus chose this numerically robust method as our new group default in standard DFT applications for medium to large systems or large scale screening projects. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1350 | Ab-initio approaches in surface chemistry: a new vdW meta-exchange-correlation functional | Trepte, Kai; Voss, Johannes | We present a combined data-driven and physical modeling approach to new meta-XC functionals incorporating parametrizable vdW contributions [2] aiming at a multi-purpose functional with improved, reasonable accuracy for bulk, surface reaction as well as molecular properties. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1351 | Van der Waals Attraction and Pauli Repulsion: Learning New Tricks from an Old Dog | Vaccarelli, Ornella; Fedorov, Dmitry; Stoehr, Martin; Tkatchenko, Alexandre | Treating these Drude oscillator particles as indistinguishable, we introduce the Pauli repulsion into this model and evaluate the exchange energy based on the multipole expansion of the Coulomb interaction. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1352 | Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases | Ernst, Brian; Distasio, Robert; Sullivan, Andrew; Lao, Ka Un | In this work [1], we perform a detailed theoretical case study of ion-π interactions with the DNA/RNA nucleobases, demonstrating that these π-systems are promiscuous ion-π binders with the versatility to bind both cations (Li+/Na+) and anions (F-/Cl-). | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1353 | NENCI-2020: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions with an Emphasis on Close Contacts | Sparrow, Zachary; Ernst, Brian; Joo, Paul; Lao, Ka Un; Distasio, Robert | In this work, we present NENCI-2020: a benchmark database of non-equilibrium non-covalent interaction energies for a large and diverse set of intermolecular complexes. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1354 | Reaching high precision of binding energies in molecular solids using quantum chemistry methods | Pham, Khanh; Klimes, Jiri | Here we compare their efficiency on calculations of four molecular solids: ethane, ethylene, and two forms of acetylene using the random phase approximation (RPA) and second-order Møller-Plesset perturbation theory (MP2). | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1355 | Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111) | Hörmann, Lukas; Jeindl, Andreas; Hofmann, Oliver T. | We investigate these methods using perylenetetracarboxylic dianhydride (PTCDA) on Ag(111). | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1356 | Alkane Adsorption on Pt(111): the Dispersion Interaction on Metal Surfaces | Sheldon, Christopher; Paier, Joachim; Sauer, Joachim | In the future, a hybrid QM:QM method will be used to correct periodic DFT calculations with RPA. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1357 | Long-range Correlation Energy in the Interaction of Molecules with Surfaces | Umerbekova, Alina; Pavanello, Michele | We present a computational protocol to extract embedded C6 coefficients for molecules surrounded by complex environments from a real-time subsystem TDDFT simulation [3]. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1358 | Toward Systematic Quantum Embedding of Electrons and Charged Harmonic Oscillators | Ditte, Matej; Barborini, Matteo; Tkatchenko, Alexandre | For this purpose, we construct a general Hamiltonian describing an embedded electronic domain in an environment of QHOs and present a variational ansatz, describing the full correlated ground state, integrated and optimized through quantum Monte Carlo methods [2]. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1359 | Effective screening of van der Waals interactions in continuous environments | Walter, Michael; Fiedler, Johannes; Buhmann, Stefan; Sharma, Shubham | Starting from the Casimir-Polder Integral [2], we derive simple expressions for the correction of the vdW contribution relative to vacuum. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1360 | Second Quantization of Many-Body Dispersion Formalism: Towards Efficient Quantum Modeling of Million-Atom Systems in Complex Environments | Gori, Matteo; Tkatchenko, Alexandre; Kurian, Philip | We present a quantum field theoretical approach based on second quantization formalism to describe MBD modes. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1361 | Next-generation nonlocal van der Waals density functional | Thonhauser, Timo; Berland, Kristian; Chakraborty, Debajit | In 2004, a seminal paper introduced the first practical non-local van der Waals density functional called vdW-DF. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1362 | Polarizability and Image Potential States of Large Graphene Nanoflakes | Jordan, Kenneth | We demonstrate that even for C 6n 2H 6n species with over 10000 C atoms, the NVCB anion states a significantly different from the image potential states of graphene due to the electrostatic interactions with the periphery CH bonds. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1363 | Multipole Polarizabilites of Positronium and Its Interaction with Atoms and Molecules | Charry Martínez, Jorge; Barborini, Matteo; Fedorov, Dmitry; Tkatchenko, Alexandre | Here, we develop a highly-correlated quantum Monte-Carlo (QMC) approach by including electron-positron geminal orbitals and we apply it to study the polarization properties of Ps and its dispersion interaction with other atoms and molecules through the computation of polarizabilities and dispersion coefficients. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1364 | Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches | Naim, Carmelo; Castet, Frédéric; Matito, Eduard | In this work, we perform a theoretical study of the structure and NLO properties of a collection of azobenzene molecules symmetrically substituted in meta-position with functional groups of different bulkiness. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1365 | Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials | Yang, Yan; Lao, Ka Un; Distasio, Robert | In this work [1], we present a series of analytical and numerical models which demonstrate that the mere presence of a pore leads to markedly different vdW scaling across non-asymptotic distances, with certain relative pore sizes resulting in effective power laws ranging from simple monotonic decay to the formation of minima, extended plateaus, and even maxima. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1366 | Phase behavior and electronic properties of a conducting ferrimagnetic metal-organic framework from first principles | Smith, Alex; Ziebel, Mike; Reyes-Lillo, Sebastian; Jaffe, Adam; Long, Jeffrey; Neaton, Jeffrey | Here, we perform first principles density functional theory calculations to understand the low temperature electronic, vibrational, and magnetic properties of CrCl2(pyrazine)2 at equilibrium and under compression, comparing with recent measurements of trends in structure and conductivity up to 15 GPa. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1367 | Predicting CO adsorption on ZnO (10-10) and (11-20) surfaces using several van der Waals corrections to density functional theory | Stoltz, Kyle; Borunda, Mario | We apply these methods to CO adsorption on locations around the pristine surfaces and defects such as a ZnO dimer defect and edge defects. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1368 | Toward a General Non-Local Polarizability Density Functional for van der Waals Dispersion Interactions | Góger, Szabolcs; Szabó, Péter; Fedorov, Dmitry; Tkatchenko, Alexandre | Here, we present a unified formula for the non-local polarizability density based on the second-order perturbation theory expression for the polarizability. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1369 | van der Waals Interactions in Confined Spaces: Surprises Beyond the Random-Phase Approximation | Stoehr, Martin; Sadhukhan, Mainak; Al-Hamdani, Yasmine; Hermann, Jan; Tkatchenko, Alexandre | We here present a consistent methodology to incorporate so-called dipole-correlated Coulomb singles (DCS) into an efficient many-body treatment of vdW forces through a perturbation expansion over the dipole-coupled state of the Many-Body Dispersion (MBD) model. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1370 | Benchmark of DFT Functionals for the Interlayer Binding Energy of Bulk CrI3: A fixed-node quantum Monte Carlo study | Ichibha, Tom; Krogel, Jaron; Reboredo, Fernando | Therefore, we benchmarked several DFT functionals targeting the interlayer binding energy of bulk CrI 3. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1371 | Van der Waals density functional study of binding and separation of hydrocarbons in metal organic frameworks without open metal sites | Quainoo, Timothy; Lavan, Sydney; Liu, Zhenfei | In this work, we compare two classes of vanadium-based MOFs without open metal sites: MFM-300(V III) and its oxidized iso-structural counterpart MFM-300(V IV), as well as MIL-47(V III) and its oxidized counterpart MIL-47(V IV). | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1372 | The measurement of van der Waals forces between two-dimensional materials and multilayer stacks in air and water | Gordiichuk, Pavlo | We found that measured scaling of the van der Waals force as a function of separation distance substantially differs from theoretical predictions and depends on the number of layers. | Session 80: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |