# Highlights of Computational Physics (DCOMP) Talks @ APS 2020 March Meeting (2)

American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2020, the meeting was canceled due to concerns over the rapid spread of 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) 2

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

995 | Low-temperature magnetic proximity effects in Mg(Al,Fe)2O4/Bi2Se3 bilayers | Riddiford, Lauren; Li, Peng; Grutter, Alexander; Suzuki, Yuri | At low temperature, below 45 K, we have found evidence of proximity-induced magnetism in the TI. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

996 | Exotic coupling in garnet-ferromagnet heterostructures | Quarterman, Patrick; Fan, Yabin; Liu, Luqiao; Grutter, Alexander | In this work, we discuss the coupling of YIG to Py and Co when grown on Si and GGG substrates by measuring the magnetic depth profile using polarized neutron reflectometry. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

997 | Angle-dependent magnetoresistance of Pt/EuO1-x thin films | Shrestha, Narendra; Murphy, Joseph; Kattel, Subash; Rice, WIlliam; Tang, Jinke | We study the magnetic and transport properties as a function of temperature and field. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

998 | Magnetoresistance and second harmonic Hall measurement of Pt/CoFe2O4 bilayers | Zhang, Zexuan; Dang, Phillip; Casamento, Joseph; Li, Xiang; Tang, Yongjian; Nan, Tianxiang; Ralph, Daniel; Xing, Huili; Jena, Debdeep | Here, we report the observation of magnetic proximity effect in ex situ sputtered Pt on MBE grown CFO (001) at room temperature. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

999 | Hydroxide-based Magneto-ionics | Quintana-Puebla, Alberto; Firme, Abigail; Jensen, Christopher; Liu, Kai | In this work, we aim to study the magneto-ionic effects in cobalt hydroxide (Co(OH) 2) / gadolinium (Gd) heterostructures. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

1000 | Current-induced magnetization switching in all-oxide heterostructures | Liu, Liang; Qin, Qing; Lin, Weinan; LI, Changjian; Xie, Qidong; He, Shikun; Shu, Xinyu; Zhou, Chenghang; Lim, Zhishiuh; Yu, Jihang; Lu, Wenlai; Li, Mengsha; Yan, Xiaobing; Pennycook, Stephen; Chen, Jingsheng | Here, we combine a ferromagnetic transition metal oxide with an oxide with strong spin-orbit coupling to demonstrate all-oxide SOT devices. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

1001 | Enhancement of spin-charge interconversion efficiency by interface engineering in all oxide La0.3Sr0.7MnO3/SrIrO3 system | Huang, Xiaoxi; Zhang, Hongrui; Sayed, Shehrin; Hsu, Shang-Lin; Everhardt, Arnoud; Gosavi, Tanay; Lin, Chia-Ching; Manipatruni, Sasikanth; Young, Ian; Salahuddin, Sayeef; Ralph, Daniel; Ramesh, Ramamoorthy | Enhancement of spin-charge interconversion efficiency by interface engineering in all oxide La0.3Sr0.7MnO3/SrIrO3 system | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

1002 | 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 52: Proximity Effects and Spin Transport in Complex Oxides |

1003 | Current-manipulated propagation of spin waves in antiparallel coupled stripe domains of La 0.67 Sr 0.33 MnO 3 thin films | Yu, Haiming | We developed a theoretical model based on two oppositely oriented coupled domains, which accounts the high-frequency mode an effective antiferromagnetic spin-wave mode. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

1004 | Anisotropic magnon spin diffusion length in ultra-thin spinel ferrite thin films | Li, Ruofan; Nan, Tianxiang; Li, Peng; Suzuki, Yuri; Ralph, Daniel | Here we demonstrate anisotropic magnon spin transport in coherently-strained ultra-thin epitaxial films of magnesium aluminum ferrite (MgAl 0.5Fe 1.5O 4, MAFO) with low Gilbert damping and thickness of 6 nm. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

1005 | Low Magnetic Damping in Epitaxial Li0.5Fe2.5O4 Thin Films | Zheng, Xin Yu; Riddiford, Lauren; Wisser, Jacob; Suzuki, Yuri | In this talk, we demonstrate the realization of epitaxial LFO ultra-thin films (~3nm) on MgAl 2O 4 substrates with an ultra-low damping of α ≈ 0.0005 and an FMR linewidth of 7.5 Oe at 15GHz. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

1006 | Interface ferromagnetism and anomalous Hall effect of CdO/ferromagnetic-insulator heterostructures | Ma, Yang | Here, we report the experimental observation of the interfacial ferromagnetism and anomalous Hall effect in the Fe3O4/CdO/Fe3O4 heterostructures grown via oxide molecular-beam epitaxy. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

1007 | Structural, Magnetic and Electrical Transport Properties of YIG Thin Films with Heavily Reduced Oxygen Content | Mi, Shu; Gollapothu, Venkata; Huang, Haoliang; Lu, Yalin; Zhao, Yonggang | So far, many studies have shown that oxygen content is essential for tuning the structural and magnetic properties of YIG films [2]. | Session 52: Proximity Effects and Spin Transport in Complex Oxides |

1008 | Room-Temperature Superconductivity in High-Pressure Hydrides: An electronic structure perspective | Boeri, Lilia | [2] In this talk, I will show how electronic structure methods can be used to understand the material-specific aspects that underlie high-T c superconductivity in different classes of hydrides,[3] and identify strategies to reduce the pressure for high-T c conventional superconductivity. | Session 53: Matter in Extreme Environments: Superconductivity |

1009 | Design of Ternary Ca-S-H System that are Superconducting Under Pressure | Yan, Yan; Bi, Tiange; Geng, Nisha; Wang, Xiaoyu; Zurek, Eva | Here, we present a systematic investigation of Ca-S-H phases with various stoichiometries. | Session 53: Matter in Extreme Environments: Superconductivity |

1010 | Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride | Errea, Ion; Belli, Francesco; Monacelli, Lorenzo; Sanna, Antonio; Koretsume, Takashi; Tadano, Terumasa; Bianco, Raffaello; Calandra, Matteo; Arita, Ryotaro; Mauri, Francesco; Flores Livas, Jose | Here we show that quantum atomic fluctuations stabilize in this pressure range a high-symmetry Fm-3m crystal structure consistent with experiments. | Session 53: Matter in Extreme Environments: Superconductivity |

1011 | High field phase diagram of LaH10 | Sun, Dan; Minkov, Vasily; Kong, Panpan; Drozdov, Alexander; Mozaffari, Shirin; Balicas, Luis; Eremets, Mikhail; Balakirev, Fedor | Recent research on the hydrogen-rich hydrides pushes the superconducting transition temperature (T c) near the limit of room temperature. | Session 53: Matter in Extreme Environments: Superconductivity |

1012 | Effect of pressure on the noncentrosymmetric antiferromagnet CeNiC2 | Gouchi, Jun; Shigeoka, Toru; Uwatoko, Yoshiya | In this talk, I will present the pressure phase diagram of CeNiC2 single crystal based on our recent pressure dependence of transport and magnetic data. | Session 53: Matter in Extreme Environments: Superconductivity |

1013 | AB3Si3 (A= Na, K, Rb, Cs), the alkali metal borosilicide in sodalite structure with superconductivity under high pressure | Zhang, Miao; Zurek, Eva | We herein report the structural and physical properties of AB 3Si 3 (A= Na, K, Rb and Cs) in clathrate-based sodalite structure, whose frameworks consist of covalent B-Si bonds, by first-principles calculations. | Session 53: Matter in Extreme Environments: Superconductivity |

1014 | Charge Transfer Induced Band Gap Closure: Trend in Rare Earth Tetrahydrides Discovered under Pressure | Bi, Tiange; Zurek, Eva | Charge Transfer Induced Band Gap Closure: Trend in Rare Earth Tetrahydrides Discovered under Pressure | Session 53: Matter in Extreme Environments: Superconductivity |

1015 | Fermiology Study of YBCO | Grockowiak, Audrey; Coniglio, William; Tozer, Stanley | We report on high pressure SdH studies of YBCO6.5 (p=0.1) at He-3 temperatures in pulsed fields to 85 T and 7 GPa at HLD and dc fields of 45 T and pressures of 25 GPa at NHMFL using plastic and metal diamond anvil cells (DACs), respectively, that are coupled with an LC tank circuit based on a tunnel diode oscillator. | Session 53: Matter in Extreme Environments: Superconductivity |

1016 | Superconductivity in Li6P electride | Yang, Guochun | Here, we report that a pressure-induced stable Li 6P electride, identified by first-principles swarm structure calculations, becomes a superconductor with a predicted superconducting transition temperature T c of 39.3 K, which is the highest among already known electrides. | Session 53: Matter in Extreme Environments: Superconductivity |

1017 | The variational and diagrammatic quantum Monte Carlo approach to the many-electron problem | Chen, Kun; Haule, Kristjan | Here we show that combining both, and introducing a diagrammatic quantum Monte Carlo method, results in a powerful and accurate solver to the generic solid state problem, in which a macroscopic number of electrons interact by the long-range Coulomb repulsion. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1018 | Modern diagrammatic many body techniques. | Rossi, Riccardo; Simkovic, Fedor; Ferrero, Michel | In this talk I will discuss recent progress on the development of unbiased diagrammatic techniques for strongly-correlated many-body systems. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1019 | Faster-than-the-Clock Quantum Monte Carlo | Simkovic, Fedor; Ferrero, Michel; Rossi, Riccardo | In this talk we present a way to naturally merge and extend Monte Carlo accelation techniques with the sampling of set functions, which can be viewed as the partition function of a bosonic system. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1020 | A light weight regularization for wave function parameter gradients in quantum Monte Carlo | Pathak, Shivesh; Wagner, Lucas | In this work we derive a simple regularization of the naive estimator which is easy to implement and has a neglible bias. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1021 | Measuring Rényi Entanglement Entropies in Lattice Worm Algorithm Quantum Monte Carlo | Casiano-Diaz, Emanuel; Herdman, Chris; Del Maestro, Adrian | In this talk we report on an extension of lattice worm algorithm quantum Monte Carlo that allows for the exact simulation of interacting bosons at zero temperature. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1022 | Diagrammatic Monte Carlo for Molecules | Li, Jia; Wallerberger, Markus; Gull, Emanuel | In this talk, I aim to introduce our DiagMC implementation for multi-orbital systems, and present our results when it is applied to realistic molecular systems. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1023 | Hybridizing Pseudo-Hamiltonians and Non-local Pseudopotentials in Diffusion Monte Carlo | Krogel, Jaron; Reboredo, Fernando | In this work, we explore the hybridization of NLPPs and PHs in an attempt to reduce the non-local components. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1024 | Excitations with Diffusion Monte Carlo: a bottom-up approach. | Reboredo, Fernando | In this talk we will discuss an alternative approach: how to extract excited state properties as an observable of the many-body ground state evaluated within a standard DMC method. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1025 | Diagrammatic Monte Carlo for real materials | Azadi, Sam; Davydov, Arkadiy; Kozik, Evgeny | We present a systematic method for reaching beyond the GW approximation by Diagrammatic Monte Carlo (DiagMC) for first-principle simulations of real materials. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1026 | 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 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1027 | Diagrammatic Monte Carlo for attractively interacting fermions | Spada, Gabriele; Rossi, Riccardo; Ohgoe, Takahiro; Simkovic, Fedor; Ferrero, Michel; Van Houcke, Kris; Werner, Félix | I will present results for two cases of experimental relevance: The normal phase of the unitary Fermi gas, and the superfluid phase of the attractive Hubbard model. | Session 54: Precision Many-Body Physics: Novel Methods and Algorithms |

1028 | Sound Scattering and Plasticity n Amorphous materials | Tanguy, Anne; Luo, Haoming; Desmarchelier, Paul; Gravouil, Anthony; Beltukov, Yaroslav; Lund, Fernando | In this talk, we will compare sound scattering in amorphous materials in the presence of inclusions. | Session 55: Understanding glasses and disordered systems through computational models |

1029 | Energy Dissipation in Amorphous Solids during Elastic Deformation | Grießer, Jan; Pastewka, Lars | Here we use large-scale molecular dynamics simulations to investigate energy dissipation mechanisms in a model amorphous solid and compare it to a crystalline solid. | Session 55: Understanding glasses and disordered systems through computational models |

1030 | Local excitations in re-heated ultrastable glasses | JI, WENCHENG; de Geus, Tom W. J.; Popović, Marko; Lerner, Edan; Wyart, Matthieu | We numerically study their frequency density D loc(ω) evolution under thermal cycles at different temperatures T, starting from ultrastable glass configurations where these excitations are gapped. | Session 55: Understanding glasses and disordered systems through computational models |

1031 | Cluster-flip colloidal and atomistic algorithms with background potentials | Kent-Dobias, Jaron; Sethna, James | We introduce an extension to cluster algorithms of colloidal and atomistic models that naturally incorporates nonuniform background potentials. | Session 55: Understanding glasses and disordered systems through computational models |

1032 | Accelerated relaxation in amorphous materials under cyclic loading with alternating shear orientation | Priezjev, Nikolai | We showed that with increasing strain amplitude in the elastic range, the system is relocated to deeper energy minima. | Session 55: Understanding glasses and disordered systems through computational models |

1033 | Mesoscale models of amorphous solids under cyclic shear: emergence and character of limit cycles. | Abdelshafy, Kareem; Tyukodi, Botond; Vandembroucq, Damien; Maloney, Craig | We use the mesoscale model to study the limit cycles at various strain amplitude. | Session 55: Understanding glasses and disordered systems through computational models |

1034 | Comparison of yielding behaviour in model network and atomic glasses | Bhaumik, Himangsu; Foffi, Giuseppe; Sastry, Srikanth | We investigate the manner in which such a transition is manifested in a model network glass, the BKS model of silica [3]. | Session 55: Understanding glasses and disordered systems through computational models |

1035 | Molecular Dynamics Study on Mechanical and Rheological Properties of Bulk Metallic Glass around Glass Transition Temperature | Yu, Ji Woong; Rahbari, S. H. Ebrahimnazhad; Lee, Won Bo | Using large scale computational power, we investigated the mechanical properties of the celebrated Kob-Andersen mixture, a model BMG, using active microrheology in molecular dynamics (MD) simulations. | Session 55: Understanding glasses and disordered systems through computational models |

1036 | Computational generation of voids in a-Si and a-Si:H by cavitation at low density | Guerrero, Enrique; Strubbe, David | Instead, we generate voids within a-Si and a-Si:H using a fast, unbiased approach: the Wooten-Winer-Weaire classical-potential Monte Carlo method where we vary the density and replace some Si-Si bonds with Si-H bonds. This work provides a set of void structures for further studies of their effects on degradation, hole mobility, two-level systems, thermal transport, and elastic properties. | Session 55: Understanding glasses and disordered systems through computational models |

1037 | Molecular Dynamics Simulation of Amorphous Oxides | Zhang, Rui; Jiang, Jun; Yazback, Maher; Mishkin, Alec; Cheng, Hai-Ping | To optimize their performance, efforts have been devoted to determining diffusive behavior of amorphous pure Ta 2O 5 as well as Ta 2O 5 with various dopants by classical molecular dynamics (MD) simulations. | Session 55: Understanding glasses and disordered systems through computational models |

1038 | Transient Structured Fluctuations Approaching 2D Kagome-Liquid Transition | Nowack, Linsey; Rice, Stuart | We study two 2D systems known to support an open-packed Kagome phase[1]. | Session 55: Understanding glasses and disordered systems through computational models |

1039 | Analysis of coarsening and aging in Ising spin glasses using record dynamics | Boettcher, Stefan; Rahman, Mahajabin | To that end, we use Ising spin models that interpolate between the spin glass and ferromagnet by varying the admixture of anti-ferromagnetic bonds from 50% to zero. | Session 55: Understanding glasses and disordered systems through computational models |

1040 | Many-body localization to spin glass phase transition in disordered spin-chain system | Li, Zeyang; Peng, Pai | We consider a disordered Heisenberg XXZ model with on-site random field and random anisotropy. | Session 55: Understanding glasses and disordered systems through computational models |

1041 | Tunable thermal transport and reversible thermal conductivity switching in topologically networked bio-inspired materials | Tomko, John; Pena-francesch, Abdon; Jung, Huihun; Tyagi, Madhusudan; Allen, Benjamin; Demirel, Melik; Hopkins, Patrick | Here, we report on the ability to modulate the thermal conductivity of topologically networked materials by nearly a factor of four following hydration, through manipulation of the displacement amplitude of atomic vibrations. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1042 | A Thermal Resistance Network Model for Heat Conduction of Amorphous Polymers | Zhou, Jun; Xi, Qing; He, Jixiong; Tsuneyoshi, Nakayama; Wang, Yuanyuan; Liu, Jun | We propose a thermal resistance network (TRN) model for TC in amorphous polymers taking into account the entanglement of molecular chains. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1043 | Improving ductility of glassy semicrystalline polymers by pre-deformation | Smith, Travis; Razavi, Masoud; Wang, Shiqing | Our objective is to explain why crystallization can turn a ductile glassy polymer to a brittle material, as is the case for PLLA [3]. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1044 | Low, high, and switchable thermal conductivity in soft materials | Cahill, David | We are developing frequency-domain probe beam-deflection and optical-fiber-based TDTR measurements to provide new capabilities for measurements of the thermal conductivity, effusivity and diffusivity of small volumes of soft materials. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1045 | Making transparent, super-ductile and heat-resistant semi-crystalline polymers | Razavi, Masoud; Wang, Shiqing | We explore a molecular strategy to avoid depletion by crystallization of the polymer entanglement associated with the interchain uncrossability. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1046 | Estimation of mechanical properties of interfaces in polymer nanocomposites using molecular dynamics | Shandilya, Abhishek; Prabhune, Prajakta; Brinson, Catherine; Sundararaman, Ravishankar | We use an iterative finite-element-based approach to extract elastic modulus variation near the interface from the molecular dynamics stress and displacement profiles, which provides a starting point for large-scale modeling of composite nanostructures from first principles. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1047 | Thermal transport of solid polymers and polymer blends | Mukherji, Debashish | We find that there exists a maximum attainable stiffness, thus providing an upper bound of k for solid polymers. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1048 | Abnormal Seebeck effect in doped polymer and two-band transport model | Shuai, Zhigang | We proposed a two-band transport model to explain such exotic behavior. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1049 | Effect of polymer architecture on the gas separation performance of PIM-1 membranes | Padmanabhan, Venkat | Effect of polymer architecture on the gas separation performance of PIM-1 membranes | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1050 | Surface Segregation of Branched Chain-ends in PDMS | Marks, Monica; Kalaitzidou, Kyriaki; Gutekunst, Will | This research aims to study the surface segregation behavior of high energy, branched chain-ends within a PDMS network. | Session 56: Molecular Design of Polymers: Structure, Mechanics and Thermal Properties |

1051 | Band structure probe 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, Y. H.; Yang, Zhuo; Kohama, Yoshimitsu | In this talk, we present a combined experimental and theoretical approach to study the band structure of these QWs. | Session 57: Spins in Non-magnetic Semiconductors |

1052 | Weak-antilocalization Induced by Spin-orbit Interaction in Two-dimensional Tellurium | Niu, Chang; Zhang, Zhuocheng; Qiu, Gang; Wang, Yixiu; Wu, Wenzhuo; Ye, Peide (Peter) | Here we report experimental results regarding weak-antilocalization (WAL) effect in n-type two-dimensional (2D) Te films at cryogenic temperatures. | Session 57: Spins in Non-magnetic Semiconductors |

1053 | Magneto-optical properties of n-type InAsP films in ultrahigh magnetic fields | Thapa, Sunil; Stanton, Christopher; Magill, Brenden; Herath Mudiyanselage, Rathsara; Khodaparast, Giti; Matsuda, Y. H.; Yang, Zhuo; Kohama, Yoshimitsu; Choi, Sukgeun; Palmstrom, Chris | We present a theoretical/experimental study of the magneto-optical properties of n-type InAs xP 1−x films (x=0.07,0.34) in ultrahigh magnetic fields in the Faraday’s geometry at T=300 K using k.p method with modified 8-band Pidgeon-Brown model. | Session 57: Spins in Non-magnetic Semiconductors |

1054 | Ultralong spin coherence in MAPbI3 single crystals revealed by ultrafast optics | Yao, Yue; Sheffield, Matthew; Hewa Walpitage, Heshan; Brown Heft, Isaac; Liu, Ye; Ni, Zhenyi; Huang, Jinsong; Li, Yan | Here, in order to exclude the influence of the polycrystalline structure and obtain intrinsic spin dynamics, we investigate spin dynamics on high quality MAPbI 3 single crystals by time-resolved Faraday rotation (TRFR). | Session 57: Spins in Non-magnetic Semiconductors |

1055 | Probing the cubic crystal anisotropy and spin-orbit interaction in GaAs heterostructures using hole quantum point contacts | Hudson, Karina; Srinivasan, Ashwin; Miserev, Dmitry; WANG, Qingwen; Klochan, Oleh; Farrer, Ian; Ritchie, David; Hamilton, Alex | We find the anisotropy of the g-factor is strongly dependent on QPC orientation, and present a theoretical framework describing the SOI terms arising from cubic crystal anisotropy. | Session 57: Spins in Non-magnetic Semiconductors |

1056 | Origin of Rashba-Dresselhaus effect in a Pb-free ferroelectric nitride perovskite. | Bandyopadhyay, Subhadeep; Dasgupta, Indra | A systematic study of orthorhombic and rhombohedral phases of this system reveal the importance of symmetry in realizing the nature of the splitting of bands around the time reversal invariant k-points. | Session 57: Spins in Non-magnetic Semiconductors |

1057 | Efficient spin to charge conversion at strained amorphous-Si thin film interfaces | Bhardwaj, Ravindra; Katailiha, Anand; Lou, Paul; Kumar, Sandeep | This study gives a new direction of research for spin-caloritronics applications using strain engineering and amorphous materials. | Session 57: Spins in Non-magnetic Semiconductors |

1058 | Dephasing in quasi-1D wires: Non-Markovian noise and correlations due to itinerant spin interactions | Foster, Matthew; Davis, Seth | Motivated by the interest in many-body localization, we revisit the problem of dephasing due to electron-electron scattering in quasi-1D (many channel) wires. | Session 57: Spins in Non-magnetic Semiconductors |

1059 | Radial spin texture in elemental tellurium with chiral crystal structure | Sakano, Masato; Hirayama, Motoaki; Takahashi, Takanari; Akebi, Shuntaro; Nakayama, Mitsuhiro; Kuroda, Kenta; Taguchi, Kazuaki; Yoshikawa, Tomoki; Miyamoto, Koji; Okuda, Taichi; Ono, Kanta; Kumigashira, Hiroshi; Ideue, Toshiya; Iwasa, Yoshihiro; Natsuki, Mitsuishi; Ishizaka, Kyoko; Shin, Shik; Miyake, Takashi; Murakami, Shuichi; Sasagawa, Takao; Kondo, Takeshi | To reveal the spin textures of chiral crystals, here we investigate the spin and electronic structure in p-type semiconductor elemental tellurium by using spin- and angle-resolved photoemission spectroscopy. | Session 57: Spins in Non-magnetic Semiconductors |

1060 | Prediction of momentum dependent spin splitting in antiferromagnetic compounds without spin-orbit coupling | Yuan, Linding; Wang, Zhi; Luo, Jun-Wei; Zunger, Alex | We identify the magnetic symmetry conditions that produce AFM prototypes having spin splitting even at TRIM points without external magnetic field and even when SOC is set to zero. | Session 57: Spins in Non-magnetic Semiconductors |

1061 | Response of Bloch Electrons to Electric Fields | Kerr, William | We find for this model that the anomalous velocity is dominated by the term coming from the spin operator rather than the position operator. | Session 57: Spins in Non-magnetic Semiconductors |

1062 | Birefringent Spin-Lasers | Cao, David Jiayu; 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. | Session 57: Spins in Non-magnetic Semiconductors |

1063 | Modeling of the Mn-Carrier Exchange Interaction in Colloidal CdSe/CdMnS Nanoplatelets with a Multilayer Core and Magnetically Doped Shell | Pientka, James; Najafi, Arman; Tarasek, Steven; Delikanli, Savas; Zhang, Peiyao; Norden, Tenzin; Shendre, Sushant; Sharma, Manoj; Bhattacharya, Arinjoy; Taghipour, Nima; Demir, Hilmi; Petrou, Athos; Thomay, Tim | Here, we present a model that includes the carrier mediated exchange interaction and study its effect on the excitonic wavefunction. | Session 57: Spins in Non-magnetic Semiconductors |

1064 | Correlated States and Frustration in Magnetic Quantum Dots with Multiple Occupancy | Campos, Tiago; Pientka, James; Matos Abiague, Alex; Han, Jong E; Zutic, Igor | Using exact diagonalization and conditional probability density we reveal peculiar manifestations of strongly-correlated states in Mn-doped QDs. | Session 57: Spins in Non-magnetic Semiconductors |

1065 | Theory of Excitonic Phases in an Electron-Hole Double-Layer System with Relativistic Spin-Orbit Interaction | Zhang, Yeyang; Chen, Ke; Shindou, Ryuichi | We propose helicoidal and helical excitonic insulator phases in a Coulomb-coupled two-dimensional electron-hole double layer (EHDL) system with relativistic spin-orbit interaction. | Session 57: Spins in Non-magnetic Semiconductors |

1066 | Matter in Extreme Environments: Novel Chemistry under 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 58: Matter in Extreme Environments: Novel Chemistry |

1067 | Theoretical phase diagram of boron carbide BxC from ambient to high pressure (P) and high temperature (T): the “single phase” regime in the light of the density functional theory (DFT) results | JAY, Antoine; Hardouin Duparc, Olivier; Sjakste, Jelena; Vast, Nathalie | We discuss the occurrence of the “single phase regime” in the light of these new results. | Session 58: Matter in Extreme Environments: Novel Chemistry |

1068 | Novel tunable band gap BC8/ST12 SixGex−1 alloys: insights from first-principles calculations | Wagner, Johannes; Nunez Valdez, Maribel | Here we employ ab initio calculations to further investigate the electronic properties of these alloys as a function of x. | Session 58: Matter in Extreme Environments: Novel Chemistry |

1069 | First-Principles Simulation of Strain Effects on Lanthanum Monopnictides | Lin, Chia-Min; Chen, Wei-Chih; Chen, Cheng-Chien | Here, we theoretically investigate strain effects on lanthanum monopnictides LaX (X = N, P, As, Sb, and Bi) by first-principles simulations using hybrid density functionals with spin-orbit coupling. | Session 58: Matter in Extreme Environments: Novel Chemistry |

1070 | A First-Principles Exploration of NaxSy Binary Phases at 1 atm and Under Pressure | Geng, Nisha; Bi, Tiange; Zarifi, Niloofar; Yan, Yan; Zurek, Eva | A First-Principles Exploration of NaxSy Binary Phases at 1 atm and Under Pressure | Session 58: Matter in Extreme Environments: Novel Chemistry |

1071 | Tuning Magnetic and Electronic Properties in Exotic Silver(II) Fluorides Using Pressure | Grochala, Wojciech; Grzelak, Adam; Gawraczynski, Jakub; Kurzydlowski, Dominik; Mazej, Zoran; Prakapenka, Vitali; Derzsi, Mariana; Struzhkin, Viktor; Barone, Paolo; Lorenzana, Jose | Here I will discuss the behaviour of some of these materials (including doped systems) at elevated pressure conditions as obtained from combined experimental and theoretical studies. | Session 58: Matter in Extreme Environments: Novel Chemistry |

1072 | 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 58: Matter in Extreme Environments: Novel Chemistry |

1073 | Ultrahigh-pressure induced decomposition of silicon disulfide into high coordination number silicon-sulfur compounds | Chen, Yuanzheng; Feng, Xiaolei; Redern, Simon A. T.; Liu, Hanyu | Here, using an efficient structure search method, we systematic explore the structural evolution of different Si-S stoichiometries up to 250 GPa. | Session 58: Matter in Extreme Environments: Novel Chemistry |

1074 | A novel all-nitrogen molecular crystal as promising high-energy density material | Zhao, Lei; Liu, Shijie; Chen, Yuanzheng; Yi, Wencai; Gu, Fenglong; Zheng, Yonghao; Liu, Bingbing; Miao, Maosheng | In the decades-long search for energy-dense materials capable of greater energy output, many studies have focused on nitrogen rich compounds, which have the advantages of relative stability at ambient conditions, high-energy output when broken down, and a clean gas product (N 2) that is inert, non-toxic, and a non-contributor to the greenhouse effect. | Session 58: Matter in Extreme Environments: Novel Chemistry |

1075 | Structure and Stability of Oxyfluorides and Oxychlorides and Their Relations to Catalytic Activities in Oil Refining Reactions | Khodagholian, Dalar | Structure and Stability of Oxyfluorides and Oxychlorides and Their Relations to Catalytic Activities in Oil Refining Reactions | Session 58: Matter in Extreme Environments: Novel Chemistry |

1076 | Physical property modulation in 2D TMDs homo- and hetero-structures via pressure engineering | Xia, Juan | In this talk, we demonstrate effective tuning of the excitonic states by controlling the interlayer distance in TMDs vdWs HSs, and further tune the interlayer spacing and thus the band structure using hydrostatic pressure. | Session 58: Matter in Extreme Environments: Novel Chemistry |

1077 | Clathrate Superhydrides Under High Pressure: A Class of Extraordinarily Hot Conventional Superconductors | Ma, Yanming | In an effort to search for Room-T superconductors, we proposed the first-ever sodalite-like clathrate superhydride CaH 6 1 suffering at extreme pressures that shows a potential of high superconductivity and is not captured at ambient pressure. | Session 59: Room temperature superconductivity in superhydrides at extreme pressures |

1078 | Road to Hot Hydride Superconductors | Ahart, Muhtar; Kumar, Ravhi; Somayazulu, Maddury; Hemley, Russell | Density-functional based structure-search methods calculations combined with BCS-type models predicted a series of dense hydride high T c superconductors ( e.g., CaH 6, H 3S) at megabar pressures (>100 GPa), followed by the still higher T c superhydrides ( e.g., LaH x, YH x, with x > 6). | Session 59: Room temperature superconductivity in superhydrides at extreme pressures |

1079 | Progress in high-temperature conventional superconductivity | Eremets, Mikhail | We will present recent studies on YHx, CaHx and other compounds that are considered as potential room-temperature superconductivitors. | Session 59: Room temperature superconductivity in superhydrides at extreme pressures |

1080 | Electronic Structure and Superconductivity in Binary and Ternary Hydrides Under Pressure | Zurek, Eva | We explore the relationship between their structure and electronic structure, as well as their propensity for superconductivity. | Session 59: Room temperature superconductivity in superhydrides at extreme pressures |

1081 | Superconductivity in Yttrium and Thorium Polyhydrides: a Route to Industrial Applications | Semenok, Dmitrii; Troyan, Ivan; Huang, Xiaoli; Oganov, Artem | Here we will present the latest results in high-pressure chemistry of Y, Ba, Sr, Eu superhydrides and measurements of their transport properties with targeted focus on ternary systems and doping of already known SC materials. | Session 59: Room temperature superconductivity in superhydrides at extreme pressures |

1082 | Investigating graphene oxide-aqueous interfaces | Kumar, Revati; David, Rolf; Subasinghege Don, Visal | Our efforts are focused on gaining molecular level insight into the interfacial ordering using molecular simulations. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1083 | Viscoelasticity and dynamics of nanoconfined water by atomic force microscopy | Hoffmann, Peter; Kramkowski, Edward; Khan, Shah | Here we will present an overview of our findings, including the observation of dynamic solidification, the effect of ions on ordering and dynamics, and the recent observation of the compression rate dependence of the effective viscosity. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1084 | Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites | Hunter, Kelly; Rieth, Adam; Dinca, Mircea; Paesani, Francesco | Here, we investigate structural and dynamical properties of water adsorbed in Co 2Cl 2BTDD as a function of relative humidity using many-body molecular dynamics simulations with the MB-pol model. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1085 | Vibrational dynamics and quantum tunneling of water molecules in bassanite | Kolesnikov, Alexander; Anovitz, Lawrence {Larry}; Irle, Stephan | Using inelastic neutron scattering (INS) we studied dynamics of bassanite (CaSO 4*0.5H 2O), a structure of which has channels formed by CaO 8 and CaO 9 polyhedra with water molecules residing in the channels and occupying two different positions. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1086 | Structure and Dynamics of Aqueous Solutions in Carbon Nanotubes: Insights from First-Principles Simulations | Aydin, Fikret; Zhan, Cheng; Schwegler, Eric; Pham, Tuan Anh | We find that polarizable ions exhibit a stronger adsorption at the interfaces and these effects are found to be significantly enhanced under confinement. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1087 | One atom thick angstrom-scale capillaries: Water flow | Boya, Radha | We have developed a method for fabrication of narrow and smooth angstrom (Å) scale capillaries through van der Waals assembly of 2D-materials, with atomically flat sheets at the top and bottom separated by spacers made of 2D-crystals with a precisely controlled number of layers. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1088 | Nano-confined water and ions in cement pores | Goyal, Abhay; Palaia, Ivan; Ioannidou, Katerina; Trizac, Emmanuel; Pellenq, Roland; Del Gado, Emanuela | We use numerical simulations to study the behavior of water confined by planar surfaces in the presence of divalent ions. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1089 | Microscopic study of proton kinetic energy anomaly for confined water | Moid, Mohammad; Finkelstein, Yacov; Moreh, Raymond; Maiti, Prabal | We used classical MD method to deduce Ke(H) by calculating the proton vibrational density of states, H-VDOS, for the case of water inside single wall carbon nanotubes (SWCNT) of varying diameters. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1090 | Water dynamics in Evaporating Nanodroplets | Ruiz Pestana, Luis; Head-Gordon, Teresa | At the nanoscale, however, where large surface to volume ratios govern the behavior, and fluctuations play a major role, it remains unclear whether the continuum theories can be applied to predict the the response. | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1091 | A molecular view of glycerol-water hydrogen bonding patterns | Mackie, Cameron; Xu, Bo; Kostko, Oleg; chari, nikhil; zhang, emily; Head-Gordon, Martin; Ahmed, Musahid | A molecular view of glycerol-water hydrogen bonding patterns | Session 60: Water Dynamics in Different Environments: Experiment and Theory III. Nanoconfined Water |

1092 | 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 61: Precision many-body physics: Non-perturbative QFT |

1093 | Coherent states, Gram matrix, and Hofstadter butterfly with flat band | Xu, Youjiang; Pu, Han | We find that the Gram matrices of certain subsets of coherent states, whose associating eigenvalues form a lattice on the complex plane, can be interpreted as Hamiltonians which govern the dynamics of a particle hopping around the lattice under a gauge field. | Session 61: Precision many-body physics: Non-perturbative QFT |

1094 | Chern-Simons fermionization approach to the chiral spin liquid on a frustrated square lattice with moat band | Wang, Rui; Xie, Z. Y.; Zou, Haiyuan; Su, Wei; Sedrakyan, Tigran; Wang, Baigeng; Xing, D. Y. | We analytically derive the low-energy effective field theory, and predict a possible non-uniform chiral spin-liquid (CSL) ground state. | Session 61: Precision many-body physics: Non-perturbative QFT |

1095 | Viscous Topological Electromagnetic Phases of Matter | Jacob, Zubin | We present the fundamental model of a topological electromagnetic phase of matter: viscous Maxwell-Chern-Simons theory. | Session 61: Precision many-body physics: Non-perturbative QFT |

1096 | Imaging impurities at quantum Hall edges in graphene: Dissipation rings induced by forward scattering | Zhang, Gu; Gornyi, Igor; Mirlin, Alexander | Motivated by the recent experiment by Marguerite et al. on imaging in graphene samples, we investigate theoretically the dissipation induced by resonant impurities in the quantum Hall regime. | Session 61: Precision many-body physics: Non-perturbative QFT |

1097 | Repulsive Casimir force in time-reversal symmetry broken media | Li, Zhou; Jacob, Zubin | When one of the silicon plates is replaced by a medium with time-reversal symmetry breaking (usually achieved by an external magnetic field), we show that the Casimir force can become repulsive. | Session 61: Precision many-body physics: Non-perturbative QFT |

1098 | Supersymmetry approach to interacting disordered systems: the SYK model | Sedrakyan, Tigran; Efetov, Konstantin | In this talk, we propose a new, supersymmetric sigma-model representation for interacting disordered fermion systems. | Session 61: Precision many-body physics: Non-perturbative QFT |

1099 | Spin and charge correlations across the metal-to-insulator crossover in the half-filled 2d Hubbard model | Kim, Aaram; Simkovic, Fedor; Kozik, Evgeny | We study signatures of this crossover in spin and charge correlation functions and present results obtained with controlled accuracy using diagrammatic Monte Carlo in the range of parameters amenable to experimental verification with ultracold atoms in optical lattices. | Session 61: Precision many-body physics: Non-perturbative QFT |

1100 | Equation of state and entropy of the doped 2d Hubbard Model | Lenihan, Connor; Kim, Aaram; Kozik, Evgeny; Simkovic, Fedor | We study thermodynamic properties of the doped Hubbard model with nearest-neighbour hopping on the square lattice by Diagrammatic Monte Carlo and obtain results with controlled error bars in the thermodynamic limit. | Session 61: Precision many-body physics: Non-perturbative QFT |

1101 | Pseudogap effects in the unitary Fermi gas and in strongly interacting 2D Fermi gases | Jensen, Scott; Alhassid, Yoram; Gilbreth, Christopher | We use similar methods to study pseudogap effects in interacting 2D Fermi gases along the Bardeen-Cooper-Schrieffer (BCS) to Bose-Einstein condensation (BEC) crossover. | Session 61: Precision many-body physics: Non-perturbative QFT |

1102 | Implicit renormalization approach to the problem of Cooper instability | Chubukov, Andrey; Prokof’ev, Nikolai; 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 61: Precision many-body physics: Non-perturbative QFT |

1103 | Photoinduced superconducting-like properties: η-pairing and charge stiffness in optically driven Mott-Hubbard systems | Kaneko, Tatsuya; Yunoki, Seiji; Millis, Andrew | We theoretically investigate the electron-electron (superconducting) pairing correlations and charge stiffness in the one-dimensional Hubbard model subjected to a pump electric field. | Session 61: Precision many-body physics: Non-perturbative QFT |

1104 | Pairing tendencies in two-orbital Hubbard models with reduced sign problem | Huang, Edwin; Vaezi, Abolhassan | How unconventional superconductivity arises from strong repulsive interactions is a central question in the study of high-temperature superconductivity. | Session 61: Precision many-body physics: Non-perturbative QFT |

1105 | σ-Dimerization of organic radicals as mechanism for strongly hysteretic magneto-strutural phase transitions | Shatruk, Michael | In this contribution, we present a few systems of σ-dimerizing organic radicals, which provide examples of magneto-structural phase transitions that occur with a large thermal or photochemical hysteresis window. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1106 | Controlling the Kinetics of Spin Transitions through Heterostructure Elasticity | Cain, John; He, Wanhong; Zhang, Jerry; Talham, Daniel; Meisel, Mark | A theoretical electroelastic model was used to guide chemical alterations, allowing the mechanism to be probed experimentally with nuclear inelastic scattering. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1107 | Microscopic theory of spin-crossover phase transition and magnetoelectric coupling | Yu, Jie-Xiang; Chen, Dian-Teng; Gu, Jie; Chen, Jia; Jiang, Jun; Zhang, Long; Zhang, Xiaoguang; Zapf, Vivien; Cheng, Hai-Ping | By constructing a molecular-scale Hamiltonian, we discovered that the Jahn-Teller-induced inter-molecular strain interaction is the key factor in both the spin-crossover phase transition and magnetoelectric behaviors. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1108 | Observation of magnetoelectric, spin-lattice, and electron-phonon coupling in multiferroic (NH4)2[FeCl5(H2O)] | Hughey, Kendall; Nam, Jisoo; Lee, Minseong; Clune, Amanda; O’Neal, Kenneth; Blockmon, Avery; Tian, Wei; Ozerov, Mykhaylo; Zapf, Vivien; Lee, Jun Hee; Musfeldt, Janice | An analysis of combined techniques demonstrates that magneto-infrared is sensitive to both spin-phonon and electron-phonon coupling. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1109 | Magneto-optical Detection of Chirality Induced Spin Selectivity in 2D Chiral Hybrid Organic-Inorganic Perovskites | Huang, Zhengjie; Bloom, Brian; Georgieva, Zheni Nikolaeva; Vetter, Eric; Waldeck, David; Sun, Dali | This class of materials possesses both the implanted chirality and the excellent photovoltaic properties, making it a promising platform that bridges opto-spintronic studies and the CISS effect. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1110 | Theoretical design of two dimensional magnetoelectrics | Dong, Shuai; Lin, Ling-Fang | Theoretical design of two dimensional magnetoelectrics | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1111 | Gate tunability of 2D antiferromagnet magnon modes | Zhang, Xiao-Xiao; Li, Lizhong; Mak, Kin Fai; Shan, Jie | In this talk, we will show how we can access and probe the collective spin-wave excitations in an antiferromagnetic bilayer CrI3, which allows us to extract magnetic anisotropy and exchange energy. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1112 | 2D ferromagnetism in porphyrin-based semiconductors | Pimachev, Artem; Nielsen, Robert; Karanovich, Anri; Dahnovsky, Yuri | We describe the electronic, transport, optical, and magnetic properties of a π-conjugated micropore polymer with three iron atoms placed in the middle of an isolated pore. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1113 | Low-Damping Ferromagnetic Resonance in Electron-Beam Patterned, High-Q Vanadium Tetracyanoethylene Magnon Cavities | Franson, Andrew; Zhu, Na; Kurfman, Seth; Chilcote, Michael; Candido, Denis; Buchanan, Kristen; Flatté, Michael; Tang, Hong; Johnston-Halperin, Ezekiel | Here we present the deposition, patterning, and characterization of V[TCNE] x thin films with lateral dimensions ranging from 1 micron to several millimeters. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1114 | Two-dimensional magnetic coordination polymers: tuning the surface and the magnetic properties. | Mañas-Valero, Samuel; Coronado, Eugenio | Here [Nature Chemistry 10, 1001, 2018 and unpublished data] we present a pre-synthetic method based on coordination chemistry that affords the isolation of crystalline molecular monolayers. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1115 | A New Mercury-based Cation Radical Salt: α-(BEDT-TTF)2Hg(SeCN)2Cl | Henderson, Alyssa; Wei, Kaya; Van Tol, Johan; Richardson, Rachael; Thirunavukkuarasu, Komalavalli; Siegrist, Theo; Schlueter, John | Here we report the synthesis of the new α-(ET) 2Hg(SeCN) 2Cl salt. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1116 | Magneto-elastic coupling in multiferroic metal-organic framework [(CH3)2NH2]Co(HCOO)3 | Thirunavukkuarasu, Komalavalli; Richardson, Rachael; Lu, Zhengguang; Huang, Nan; Smirnov, Dmitry; Mandrus, David | We will discuss our investigations and its implications. | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1117 | High throughput ab initio screening for magnetic two dimensional materials | Jiang, Xue | In this talk, I will present our theoretical design on few new types of 2D ferromagnetic materials (MBene, CrSBr, K2N, and 2D MOFs). | Session 62: Magnetism and Magnetoelectrics: Molecule-Based and 2D Materials |

1118 | Design and implementation of professional development workshops that support women in STEM in Tanzania | Wenderott, Jill; Elisadiki, Joyce | This talk will discuss the stages of professional development workshop creation, as well as anticipated outcomes and long-term goals of the program. | Session 63: Physics Outreach, Education and Society |

1119 | A Free Renewable Energy-based Physics Day Camp for Middle School Girls | Ramos, Roberto | A Free Renewable Energy-based Physics Day Camp for Middle School Girls | Session 63: Physics Outreach, Education and Society |

1120 | Scientists in Public Service: Running for office as a STEM candidate | Naughton, Shaughnessy | Scientists in Public Service: Running for office as a STEM candidate | Session 63: Physics Outreach, Education and Society |

1121 | Making a basic mathematics course compulsory for everyone studying science at pre-college and college level | Mandal, Pritam | From a study based on personal teaching experiences and one-to-one and in-group interaction with a large number of students (9 th to 12 th Grade and UG levels) and teachers across India, we found that science students not having mathematics in their subject combination, suffer from physics-phobia. | Session 63: Physics Outreach, Education and Society |

1122 | DMRG Approach to Optimizing Two-Dimensional Tensor Networks | Hyatt, Katharine; Stoudenmire, Miles | We present results for several 2D spin models and discuss possible extensions and applications. | Session 64: Precision many-body physics: Novel methods and algorithms |

1123 | Diagrammatic Monte Carlo for the Hubbard Model: Recent developments | Ferrero, Michel; Simkovic, Fedor; ROSSI, RICCARDO | 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: Novel methods and algorithms |

1124 | Differentiable Programming Tensor Networks | Liao, Hai-Jun; Liu, Jin-Guo; Wang, Lei; Xiang, Tao | We present theory and practice of programming tensor network algorithms in a fully differentiable way. | Session 64: Precision many-body physics: Novel methods and algorithms |

1125 | 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 64: Precision many-body physics: Novel methods and algorithms |

1126 | Compressing Infinite Matrix Product Operators with an Application To Twisted Bilayer Graphene | Parker, Daniel; Cao, Xiangyu; Soejima, Tomohiro; Zaletel, Michael | We present a new method for compressing matrix product operators (MPOs) which represent sums of local terms, such as Hamiltonians. | Session 64: Precision many-body physics: Novel methods and algorithms |

1127 | Embedding via the Exact Factorization Approach | Lacombe, Lionel; Maitra, Neepa | We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. | Session 64: Precision many-body physics: Novel methods and algorithms |

1128 | Putting modern many-body methods to the test: the two-dimensional Hubbard model at weak coupling | Schaefer, Thomas; Wentzell, Nils; Simkovic, Fedor; He, Yuan-Yao; Hille, Cornelia; Eckhardt, Christian; Arzhang, Behnam; Harkov, Viktor; Le Régent, François-Marie; Kirsch, Alfred; Wang, Yan; Kim, Aaram; Kozik, Evgeny; Stepanov, Evgeny; Kauch, Anna; Andergassen, Sabine; LeBlanc, James; Zhang, Shiwei; Tremblay, Andre-Marie; Ferrero, Michel; Parcollet, Olivier; Georges, Antoine | We provide a detailed synopsis and comparison of a comprehensive set of state-of-the art many body techniques for the weak-coupling regime of the two dimensional half-filled Hubbard model on a square lattice. | Session 64: Precision many-body physics: Novel methods and algorithms |

1129 | A time-dependent tunneling approach to RIXS and other core-hole spectroscopies | Feiguin, Adrian; Zawadzki, Krissia; Nocera, Alberto | We introduce a numerical approach to calculate the Resonant Inelastic X-Ray Scattering (RIXS) in strongly correlated systems. | Session 64: Precision many-body physics: Novel methods and algorithms |

1130 | A time and momentum resolved tunneling spectroscopy approach to non-equilibrium phenomena in correlated systems | Zawadzki, Krissia; Feiguin, Adrian | We introduce a numerical method to calculate the spectral density of correlated systems using a tunneling approach efficiently implemented through the time-dependent Density Matrix Renormalization-Group (tDMRG). | Session 64: Precision many-body physics: Novel methods and algorithms |

1131 | Effect of Electron-Phonon Interactions in the Holstein Model on a Staggered-Flux Square Lattice | Zhang, Yuxi; Scalettar, Richard; Guo, Huaiming | Here, we use the unbiased determinant Quantum Monte Carlo (DQMC) method to study the Holstein model on a half-filled staggered-flux square lattice, and compare with the results on the honeycomb lattice. | Session 64: Precision many-body physics: Novel methods and algorithms |

1132 | The effect of disorder on the phase diagrams of hard-core lattice bosons with cavity-mediated long-range and nearest-neighbor interactions | Zhang, Chao; Rieger, Heiko | We use quantum Monte Carlo simulations with the worm algorithm to study the phase diagram of a two-dimensional Bose-Hubbard model with cavity-mediated long-range interactions and uncorrelated disorder in the hard-core limit. | Session 64: Precision many-body physics: Novel methods and algorithms |

1133 | Extracting spin-orbit coupling strength using realistic device simulations | Nijholt, Bas; Winkler, Georg; Vayrynen, Jukka; Wang, Guanzhong; De Lange, Gijs; Binci, Luca; Bordin, Alberto; Lutchyn, Roman | We do realistic device simulations of semiconductor nanowires and calculate the weak antilocalization correction. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1134 | Far out-of-equilibrium spin populations trigger giant spin injection into atomically thin MoS2 | Chia, Ee Min | In Co/MoS 2, by making use of the strongly out-of-equilibrium character of the injected spins, we demonstrate a highly-efficient spin injection from a ferromagnet (Co) into a semiconductor (MoS 2), thus overcoming the crippling problem of impedance mismatch. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1135 | Introducing CVD WS2 in Magnetic Tunnel Junctions | Zatko, Victor; Galbiati, Marta; Dubois, Simon; Och, Mauro; Mattevi, Cecilia; Brus, Pierre; Bezencenet, Odile; Martin, Marie-Blandine; Servet, Bernard; Charlier, Jean-Christophe; Godel, Florian; Petroff, Frédéric; Fert, Albert; Dlubak, Bruno; Seneor, Pierre | Here, we will present results on the scarcely studied WS 2 2D semiconductor for spintronics. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1136 | Defect induced magnetism in monolayer semiconducting PtSe2 | Avsar, Ahmet; Cheon, Cheol-Yeon; Pizzochero, Michele; Ciarrocchi, Alberto; Yazyev, Oleg; Kis, Andras | Here, we will present our magneto-transport measurements together with first-principles calculations which clearly demonstrate that Pt vacancy defect yields an antiferro- (ferro-)magnetic ordering in mono (bi-)layer PtSe 2. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1137 | Weak anti-localization in undoped Ge/GeSn heterostructures | Li, Jiun-Yun; Tai, Chia-Tse; Lin, Cheng-Yu; Liu, Chia-You; Wang, Tz-Ming; Harris, Charles; Lu, Tzu-Ming | In this work, we demonstrate weak anti-localization (WAL) in undoped Ge/GeSn heterostructures. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1138 | Magnetic order and anisotropy at 3d ferromagnet/2D material heterojunctions | Wei, Der-Hsin; Lu, Chun-I; Huang, Chih-Heng; Lan, YannWen; Kuo, Chien-Chen; Chuang, Tzu-Hung | I will present the experimental data followed by a brief discussion. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1139 | Spin-to-charge interconversion in van der Waals heterostructures | Safeer, CK | Using a similar approach, we observed large multidirectional SCC in Weyl semimetal MoTe 2. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1140 | Two-dimensional spin-valley locking spin valve | Tao, Lingling; Tsymbal, Evgeny | Here, we propose exploiting the spin-valley locking in 2D materials with a large spin-orbit coupling and electric field reversible valley spin polarization, such as germanene, stanene, a 1T′ transition metal dichalcogenide (TMDC) monolayer, and a 2H-TMDC bilayer, to realize a valley spin valve (VSV). | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1141 | Group-IV tellurides as a route towards all-in-one spin transistors | Slawinska, Jagoda; Cerasoli, Frank; Gopal, Priya; Curtarolo, Stefano; Buongiorno Nardelli, Marco | We propose this mechanism as an operation principle of an all-in-one spin transistor, in which spin injection/detection can be accomplished via spin Hall effects. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1142 | Atomically-resolved theory of the magnitude of the bulk Rashba effect | Mera, Carlos; Ogoshi, Elton; Fazzio, Adalberto; Dalpian, Gustavo M.; Zunger, Alex | We find an intrinsic separation between strong Rashba effect associated with anti-crossing bands, and weak Rashba effect associated with no anti-crossing bands. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1143 | All-electrical creation and control of giant spin-galvanic effect in 1T′-MoTe2/graphene heterostructures at room temperature | Hoque, Md Anamul; Khokhriakov, Dmitrii; Karpiak, Bogdan; Dash, Saroj | Here, we exploit a proximity-induced Rashba-Edelstein (REE) effect in vdW heterostructures of Weyl semimetal candidate MoTe 2 and CVD graphene, where an unprecedented gate-controlled switching of spin-galvanic effect emerges due to an efficient spin-to-charge conversion at room temperature [1]. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1144 | Highly tunable nonlinear Hall effects induced by spin-orbit couplings in strained polar transition-metal dichalcogenides | Zhang, Cheng-Ping; Zhou, Tong; Law, Kam Tuen | In this work, we show that in strained polar transition-metal dichalcogenides(TMDs) with 2H-structures, Berry curvature dipoles created by spin degrees of freedom lead to strong nonlinear Hall effects. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1145 | Research on the valley-related properties based on multilayer transition metal dichalcogenides | Guan, Hongming; Tang, Ning; Zhang, Xiaoyue; Liu, Xingchen; Ge, Weikun; Shen, Bo | In this report, by utilizing the ionic liquid (IL) covering on top of the multilayer TMDC samples, the spatial-inversion symmetry is broken by the out-of-plane electric field induced by IL. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1146 | The Electronic Properties of Quasi-One-Dimensional TiS3 and ZrS3 | Gilbert, Simeon; Yost, Andrew; Li, Mingxing; Yi, Hemian; Lipatov, Alexey; Komesu, Takashi; Avila, José; Sinitskii, Alexander; Wang, Jian; Asensio, Maria; Dowben, Peter | Here we present our work on the electronic properties of two TMTs, TiS 3 and ZrS 3, including the experimental band structure from nanospot angle resolved photoemission spectroscopy (nanoARPES). | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1147 | Origin of Magnetism in undoped and Ta doped anatase TiO2 free-standing films | Devi, Sonu; Venkatesan, Thirumalai | We have found a strong linear correlation between the observed magnetism and Ta-doping, in addition to an intrinsic contribution. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1148 | Efficient intrinsic spin-to-charge current conversion in an all-epitaxial single-crystal perovskite-oxide heterostructure of La0.67Sr0.33MnO3/LaAlO3/SrTiO3 | Ohya, Shinobu; Araki, Daisei; Duc Anh, Le; Kaneta, Shingo; Seki, Munetoshi; Tabata, Hitoshi; Tanaka, Masaaki | Here, we demonstrate efficient intrinsic spin-to-charge current conversion in an all-epitaxial single-crystal heterostructure of La 0.67Sr 0.33MnO 3/LAO/STO, which can suppress spin scattering and give us an ideal environment to investigate intrinsic spin-charge conversion. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1149 | Magnetic proximity effects in vdW heterostructures of layered materials | Gobbo, Jacob; Muzzio, Ryan; Pinchuk, Igor; Katoch, Jyoti; Singh, Simranjeet | In this talk, we will present our preliminary results in the direction of probing magnetic proximity effects in vdW based heterostructures of 2D-magnetic systems and transition metal dichalcogenides (TMDs). | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1150 | Magnetic proximity in a van der Waals heterostructure of magnetic insulator and graphene. | Karpiak, Bogdan; Cummings, Aron; Zollner, Klaus; Vila, Marc; Khokhriakov, Dmitrii; Hoque, Md Anamul; Dankert, André; Svedlindh, Peter; Fabian, Jaroslav; Roche, Stephan; Dash, Saroj | By investigating the the van der Waals heterostructures of the ferromagnetic insulator Cr 2Ge 2Te 6 and graphene, we observe an out-of-plane proximity-induced ferromagnetic exchange interaction in graphene 1. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1151 | Novel Exciton Condensation and Lorenz Number in Graphene | Nam, Sang-Boo | We present a novel condensation of boson (exciton = electron + hole) in 2 dimension at the temperature Tc = (6/π 2 ) ½ T F (fermi temperature). | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1152 | Giant spin-layer locking in novel two-dimensional X2Bi2 (X=Si, Ge, or Sn) | Lee, Seungjun; Kwon, Young-Kyun | Here, we propose novel two-dimensional materials X 2Bi 2 (X=Si, Ge, or Sn), which exhibit spin-layer locking with giant Rashba parameter value (α_R≤12.3 eV nm). | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1153 | Edgetronic and spintronic applications of carbon phosphide nanoribbon | cao, liemao; Ang, Yee Sin; Wu, Qingyun; Ang, Lay Kee | In this work, we study the electronic and transport properties of CP nanoribbons in α-phase with different edge configurations using first-principle density functional theory simulation. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1154 | Rashba spin splitting and perpendicular magnetic anisotropy of Gd-adsorbed zigzag graphene nanoribbon modulated by edge states under external electric fields | Qin, Zhenzhen; Qin, Guangzhao; Shao, Bin; Zuo, Xu | Our study introduces a new strategy to manipulate Rashba spin splitting by edge states and provides new insight into the magnetic anisotropy in 1D Rashba system. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1155 | Observation of Giant Optical Linear Dichroism and Pseudo Critical Slowing Down in van der Waals Zigzag Antiferromagnets | Hwangbo, Kyle; Zhang, Qi; Jiang, Qianni; Xiao, Di; Chu, Jiun-Haw; Xu, Xiaodong | Here, we report an optical study of an atomically thin zigzag antiferromagnet, FePS 3. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1156 | Ferromagnetism in multilayered graphite nanostructures doped with nitrogen | Manukyan, Aram; Gyulasaryan, Harutyun; Sharoyan, Eduard; Oyala, Paul; Bernal, Oscar; Kocharian, Armen | We found that the temperature dependences of saturation magnetization closely follow the behavior of integrated magnetic resonance intensity. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1157 | Modulating electronic and magnetic properties of ferromagnetic Hf2MnC2O2 MXenes | Siriwardane, Edirisuriya; Karki, Pragalv; Loh, Yen Lee; Cakir, Deniz | In this work, density functional theory calculations were carried out to evaluate the electronic and magnetic properties of the uniaxial and biaxial strains applied, and surface defects introduced Hf2MnC2O2 ferromagnetic MXene. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1158 | Raman signatures on a van der Waals antiferromagnet | Cho, Yujin; Ghosh, Subhajit; Zhao, Zhangji; Hu, Chaowei; Kang, Jin; Kargar, Fariborz; Ni, Ni; Balandin, Alexander; Wong, Chee Wei | In this project, we will correlate the optical Raman spectrum on MnBi 2Te 4 with its magnetic transition temperature (~25K) and the in-plane magnetic anisotropy. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1159 | Detection of Spin Canting Using Magnetic Field Modulated Microwave Spectroscopy. | Hojem, Alex; Wampler, James; Schuller, Ivan | Other work has shown that a magnetic response in a similar microwave spectroscopy technique can be caused by spin canting[2]. | Session 65: Spin Phenomena in Nonmagnetic 2D Materials |

1160 | 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 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1161 | Ab initio investigation of post-PPV transitions in MgGeO3 and NaMgF3 | Umemoto, Koichiro; Wentzcovitch, Renata | We present an ab initio investigation of the pressure induced behavior of MgGeO 3 and NaMgF 3, traditional low-pressure analogs (LPAs) of MgSiO 3. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1162 | First-principles DFT molecular dynamics simulations of Fe, H, and FeH fluids in planetary interiors | Cohen, Ronald | Using density functional theory and the QUANTUM ESPRESSO code, first-principles molecular dynamics simulations have been performed over a wide range of pressures and temperatures, for pure Fe, pure H, and Fe-H solutions. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1163 | The post-perovskite transition in Fe- and Al-bearing bridgmanite: effects on seismic observables | Wentzcovitch, Renata; Valencia-Cardona, Juan; shukla, gaurav; Sarkar, Kanchan | Here, we address this transition in (Al 3+, Fe 3+)-, (Al 3+)-, (Fe 2+)- and (Fe 3+)-bearing bridgmanite using ab initio calculations, particularly the phase boundary dependence on the chemistry and acoustic velocity changes across this transformation. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1164 | 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 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1165 | Express: nonstop calculations with the Quantum ESPRESSO | Zhang, Qi; Marcondes, Michel; Wang, Hongjin; Zhuang, Jingyi; Silveira, Pedro; Wentzcovitch, Renata | Here we introduce Express, a new generation of Python and Julia workflows designed to facilitate calculations of thermoelastic and thermochemical properties of materials. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1166 | Ab initio simulation of heat and charge transport in water at planetary pT conditions | Grasselli, Federico; Stixrude, Lars; Baroni, Stefano | In this talk we report on recent results of the application of these methods to heat and charge transport in water at the extreme pT conditions occurring in the interior of icy giants, in all the different relevant phases (partially dissociated liquid, solid, and super-ionic) [4]. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1167 | First-principles predictions of electrical and thermal conductivity of liquid and solid iron at Earth core conditions | Luo, Kai; Cohen, Ronald | We use Kubo theory to compute transport properties from first-principles molecular dynamics (FPMD) simulations, incorporating scattering of electrons by disorder and thermal vibrations using density functional theory, and by other electrons using dynamical mean field theory. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1168 | Anomalous structural behaviour near a Mott transition in compressed Ca2RuO4 | Keen, Harry; Julian, Stephen; Hermann, Andreas | Here, we study the high-pressure phase evolution of Ca2RuO4 using density functional theory (DFT) and DFT+U calculations. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1169 | Theoretical Prediction of Novel Materials with the XtalOpt Evolutionary Algorithm | Wang, Xiaoyu; Avery, Patrick; Proserpio, Davide; Toher, Cormac; Curtarolo, Stefano; Zurek, Eva | The XtalOpt evolutionary algorithm for crystal structure prediction has been extended to enable the prediction of materials with specific properties. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1170 | Ab initio investigation of hydrogen-bond disorder in δ-AlOOH | Luo, Chenxing; Wan, Tianqi; Cai, Ziyu; Umemoto, Koichiro; Wentzcovitch, Renata | In this ab initio study, we address the H-bond disordering process that precedes its symmetrization from several perspectives, including a) the accuracy of standard DFT functionals to address the structural properties of δ, b) vibrational stability and the pressure-range of validity of the quasiharmonic approximation (QHA), and c) order-disorder transition using a multi-configuration QHA calculation at 300 K. With these results, we reproduce the structural behavior and the neutron diffraction peculiarities under pressure. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1171 | Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions | Zhang, Zhen; Onga, Kotaro; Zhang, Dong-Bo; Ohta, Kenji; Sun, Tao; 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 CaPv. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1172 | Determination of Diffusion Constants and Partial Pressures in the Adsorption of Methane-Propane and Methane-Ethane Mixtures | Zachary, Valleroy; Dos Santos, Gonzalo; Lombardi, Todd; Wexler, Carlos | NG is comprised mainly of methane, thus most studies have focused on adsorption of pure methane. | Session 66: Matter in Extreme Environments: Liquids, Geological, and Complex Materials |

1173 | Impurity models and the development of quantum cluster approaches to lattice models of quantum condensed matter | Krishnamurthy, Hulikal | I will review the advances that took place, both in understanding and in the techniques of solution, of quantum impurity models in the 70s and 80s, the development of the dynamical mean-field theory in the late 80s and early 90s, and of its cluster extensions in the late 90s and early 2000s. | Session 67: Twenty years of the Quantum Cluster Theory: recent progress |

1174 | 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 67: Twenty years of the Quantum Cluster Theory: recent progress |

1175 | Multiscale approaches to strongly correlated systems in and out of equilibrium | Fotso, Herbert | We will discuss implementations of this multiscale many body approach and the results they have yielded. | Session 67: Twenty years of the Quantum Cluster Theory: recent progress |

1176 | Quantum cluster typical medium methods for the study of localization in strongly disordered electronic systems. | Terletska, Hanna | In this talk, I will provide an overview of various recent applications of the TMDCA to a variety of models and systems, including application of the method to interacting disordered electrons as well as realistic systems in the framework of the ab-initio methods. | Session 67: Twenty years of the Quantum Cluster Theory: recent progress |

1177 | Cluster dynamical mean field studies of two-particle response functions in the Hubbard model | Gull, Emanuel; Dong, Xinyang; Chen, Xi | 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 67: Twenty years of the Quantum Cluster Theory: recent progress |

1178 | Topological Insulator/Magnetic Insulating Oxide: A Platform for Efficient Spin Current Transport | Li, Peng; Zhang, Steven; Riddiford, Lauren; Pillsbury, Timothy; Ding, Jinjun; Kally, James; Grutter, Alexander; Rimal, Gaurab; Bi, Chong; Csaba, Gyorgy; Jiang, J; Ding, Junjia; Zhang, Wei; Tang, Jinke; Wang, Weigang; Heinonen, Olle; Novosad, Valentyn; Hoffmann, Axel; Samarth, Nitin; Suzuki, Yuri; Wu, Mingzhong | Here we discuss experiments that identified bona fide surface state-induced spin-orbit torques in topological insulator/magnetic oxide bilayers. | Session 68: Spin Phenomena in Topological Insulators |

1179 | Nonlinear Hall effect in topological insulator-ferromagnet heterostructures | Wang, Yang; Wang, Yong; Wang, Tao; Ou, Yu-Sheng; Ji, Yi; Doty, Matthew; Nikolic, Branislav; Law, Stephanie; Xiao, John | Here, we report current-nonlinear Hall effect in Bi 2Se 3/CoFeB heterostructures measured by second harmonic Hall voltage method, which is commonly used to extract SOTs in TI/FM bilayers. | Session 68: Spin Phenomena in Topological Insulators |

1180 | Nonlinear planar Hall effect | He, Pan; Zhang, Shulei; Zhu, Dapeng; Shi, Shuyuan; Heinonen, Olle; Vignale, Giovanni; Yang, Hyunsoo | We report the discovery of a new type of Hall effect in a TI Bi 2Se 3 film [1]. | Session 68: Spin Phenomena in Topological Insulators |

1181 | Nonlinear Hall signatures of ferroelectric switching in atomically thin WTe2 | Zhou, Benjamin T.; Zhang, Cheng-Ping; Gao, Xuejian; Kang, Kaifei; Mak, Kin Fai; Law, Kam Tuen | In this work, we demonstrate that the direction and magnitude of nonlinear Hall currents can be highly sensitive to the ferroelectric polarization in WTe 2. | Session 68: Spin Phenomena in Topological Insulators |

1182 | Magnetization control of ferromagnetic materials based on topological insulator Sb2Te3 sputtered thin films | Ferreira Teixeira, Sofia; Vanstone, Alexander; Pires, Ana L.; Branford, Will; Araújo, João; Cohen, Lesley; Pereira, André | In this paper, the structural and electrical properties of a uniform nanocrystalline Sb 2Te 3 thin film fabricated by ion beam sputtering will be reported. | Session 68: Spin Phenomena in Topological Insulators |

1183 | Persistence of spin memory in the insulating state of the crystalline phase-change material SnSb2Te4 revealed by magnetotransport measurements | Breznay, Nicholas; Reindl, Johannes; Volker, Hanno; Wuttig, Matthias | We find an unexpected spin sensitive hopping conductivity in the phase change material SnSb 2Te 4 that can be tuned with disorder. | Session 68: Spin Phenomena in Topological Insulators |

1184 | Observation of magnetoresistance effects in a heterostructure of Bi2Se3 and a ferromanget with perpendicular magnetic anisotropy | Oh, Junseok; Humbert, Vincent; Sklenar, Joseph; Basa, Bora; Gilbert, Matthew; Mason, Nadya | We report magnetoresistance (MR) signals in a heterostructure of 3D TI Bi 2Se 3 and Co/Pt multilayer with perpendicular magnetic anisotropy. | Session 68: Spin Phenomena in Topological Insulators |

1185 | Bi-linear magnetoresistance in surface states of topological insulator: the role of Rashba-Edelstein effect and relaxation processes | Dyrdal, Anna; Barnas, Jozef; Fert, Albert | We will present our recent study on BMR of surface electronic states in TIs and in 2D Rashba gas [2]. | Session 68: Spin Phenomena in Topological Insulators |

1186 | Nonreciprocal second harmonic generation in CuB2O4 | Toyoda, Shingo; Fiebig, Manfred; Arima, Taka-hisa; Tokura, Yoshinori; Ogawa, Naoki | In this study, we have investigated nonreciprocity of second harmonic generation. | Session 68: Spin Phenomena in Topological Insulators |

1187 | Magnetic torque of holmium antimonide topological semimetal | Poudel, Narayan; Hosen, M. Mofazzel; Kaczorowski, Dariusz; Neupane, Madhab; Gofryk, Krzysztof | In order to account for this issue, we have initiated detailed studies of magnetic torque of HoSb along the three crystallographic directions, and in the antiferromagnetic and paramagnetic phases. | Session 68: Spin Phenomena in Topological Insulators |

1188 | Large Spin-to-Charge Conversion Induced by Hybrid Rashba- and Surface-State in Topological Insulator Heterostructures | Sun, Rui; Yang, Shijia; Xu, Yang; Vetter, Eric; Sun, Dali; na, li; Su, Lei; Li, Yan; Li, Yang; Gong, Zizhao; Xie, Zongkai; Gul, Qeemat; He, Wei; Zhang, Xiangqun; Cheng, Zhaohua | We found that λ IEE alters as a function of bismuth interlayer thickness, suggesting a new degree of freedom to manipulate λ IEE by engineering the interplay of Rashba and Dirac surface states. | Session 68: Spin Phenomena in Topological Insulators |

1189 | Collective Spin and Charge 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 into superconductors. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1190 | An ab initio study of electron-hole pairs in the insulating single layer cuprates and nickelates | Lane, Christopher; Zhu, Jian-Xin | We perform a comparison study of the electronic and magnetic structure of a prototypical high-temperature superconductor La 2CuO 4 with the isostructural single-layer nickelate La 2NiO 4. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1191 | Low Temperature Specific Heat of Doped SrTiO3: Doping Dependence of the Effective Mass and Kadowaki-Woods Scaling Violation | McCalla, Eric; Navarro Gastiasoro, Maria; Cassuto, Guy; Fernandes, Rafael; Leighton, Chris | We discuss wide-doping-range (8 x 10 17 to 4 x 10 20 cm -3 Hall electron density) low temperature specific heat measurements on single crystal SrTiO 3:Nb, correlated with electronic transport data and tight-binding modeling [1]. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1192 | Influence of structural distortions on the magnetic order of rare-earth titanates | Najev, Ana; Pelc, Damjan; Hameed, Sajna; Joe, Joseph; Greven, Martin; Pozek, Miroslav | We have conducted NMR measurements on select rare-earth titanates. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1193 | Multipolar orders in Kondo materials | Lee, SungBin; Paramekanti, Arun | This talk will discuss our recent work, employing Landau theory and Monte Carlo simulations, showing that incorporating multispin interactions is important to understanding such ordered states. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1194 | Changes in phonon dispersion across metal-insulator transition in a Pr-containing cobaltite | Phelan, Daniel; Krogstad, Matthew; Schreiber, Nathaniel; Osborn, Raymond; Said, Ayman; Zheng, Hong; Rosenkranz, Stephan | We have measured the dispersion of acoustic phonons in a single crystal of (Pr 0.85Y 0.15) 0.7Ca 0.3CoO 3-δ in both the metallic and insulating states and have observed differences which arise at the phase transition temperature. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1195 | Phonon density of states of the infinite layer nickelate Nd0.8Sr0.2NiO2 | Rosenkranz, Stephan; Phelan, Daniel; Wang, Bixia; Zheng, Hong; Abernathy, Douglas; Mitchell, John; Osborn, Raymond | The recent report of superconductivity up to 15K in a thin film nickelate with similar crystal and electronic structures to that of the cuprates, suggests that these infinite-layer nickelates could harbor superconductivity with the same underlying pairing mechanism as the cuprates. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1196 | Study of competing order parameters and relaxation dynamics in La1/3Sr2/3FeO3 using first-principles | Nguyen, Nam; Singh, Vijay; Park, Hyowon | Using first-principles calculations, we identify two charge ordering structures can occur in this material. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1197 | Synthesis and characterization of bulk polycrystalline Nd1-xSrxNiO3 and Nd1-xSrxNiO2 | Wang, Bixia; Zheng, Hong; Rosenkranz, Stephan; Phelan, Daniel; Mitchell, John | In this work, we have synthesized bulk polycrystalline Nd 1-xSr xNiO 3 and Nd 1-xSr xNiO 2 compounds. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1198 | Quantum Materials for Energy Efficient Neuromorphic Computing: Defective La1-xSrxCoO3-d | Zhang, Shenli; Galli, Giulia | We present a first principle study of La 1-xSr xCoO 3-d , a promising candidate material to build devices for neuromorphic computers. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1199 | Protonation-induced magnetic phase transition in SrRuO3 | Luo, Weidong; Tian, Zijun; Li, Zhuolu; Shen, Shengchun; Yu, Pu | In order to understand the protonation induced structural and magnetic phase transformations in SrRuO 3, we performed first-principles calculations. | Session 69: Unconventional Order and Phase Behaviors in Complex Oxides |

1200 | Terahertz frequency switching in topological Weyl semimetals | Lindenberg, Aaron | I will describe femtosecond-resolution crystallographic measurements probing dynamic switching responses driven by terahertz light pulses in topological Weyl semimetals, focusing on the 2D transition metal dichalcogenide WTe 2. | Session 70: Ultrafast Dynamics of Coupled Electrons and Atomic Motions: Experiments and Precise Simulations |

1201 | 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. | Session 70: Ultrafast Dynamics of Coupled Electrons and Atomic Motions: Experiments and Precise Simulations |

1202 | Toward Precise Ab Initio Simulations of the Ultrafast Dynamics of Electrons and Phonons | Bernardi, Marco | We will outline code development efforts, open problems and future directions. | Session 70: Ultrafast Dynamics of Coupled Electrons and Atomic Motions: Experiments and Precise Simulations |

1203 | 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. | |

1204 | Time-dependent potential energy surfaces from the exact factorization: A predictive first-principles approach to ultra-fast non-adiabatic dynamics | Gross, Eberhard K | The equations of motion of these two wave functions provide an ideal starting point to develop efficient algorithms for the study non-adiabatic phenomena. | |

1205 | THz spectroscopy of BiFeO3 in the magnetic-field-induced canted AFM state. | Viirok, Johan; Peedu, Laur; Nagel, Urmas; Room, Toomas; Szaller, Dávid; Kocsis, Vilmos; Bordacs, Sandor; Kezsmarki, Istvan; Engelkamp, Hans; Kamensky, Dima; Thirunavukkuarasu, Komalavalli; Ozerov, Mykhaylo; Smirnov, Dmitry; Krzystek, Jurek; Ozaki, Yukihiro; Ito, Toshimitsu; Tomioka, Yasuhide; Datta, Trinanjan; Fishman, Randy | Here we present the THz spectroscopy results for three different magnetic field orientation, parallel to hexagonal c axis, perpendicular and parallel to a axis, measured on the single FE domain crystals grown by the laser-diode heating floating-zone method [T. Ito et al., Cryst. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1206 | Magnetoelectric spectroscopy of spin excitations in LiCoPO4 | Room, Toomas; Viirok, Johan; Peedu, Laur; Nagel, Urmas; Bordacs, Sandor; Kezsmarki, Istvan; Kocsis, Vilmos; Tokunaga, Yusuke; Taguchi, Yasujiro; Tokura, Yoshinori | In this work [V. Kocsis et al., PRB 100, 155124 (2019)] we study optical magnetoelectric (ME) effect using optical directional anisotropy as measured by the THz absorption spectroscopy of spin resonances in LiCoPO 4. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1207 | Model for the Spin Dynamics of the Multiferroic (NH4)2FeCl5 (H2O) | Fishman, Randy; Tian, Wei; Fernandez-Baca, Jaime; Musfeldt, Janice; Lee, Jun Hee; Lee, Minseong; Singleton, John | We evaluate the magnetic interactions in the multiferroic erythrodsiderite (NH 4) 2FeCl 5 (H 2O) by comparing inelastic neutron scattering spectra of a single crystal sample with a simple Heisenberg model containing five exchange interactions and an easy-plane anisotropy. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1208 | Tunable Magnetic and Ferroelectric Order Parameters in Sr1-xBaxMn1-yTiyO3 | Chmaissem, Omar; Chapagain, Kamal; Haberl, Bianca; Lynn, Jeffrey; Lapidus, Saul; Kenney-Benson, Curtis; Dabrowski, Bogdan; Rosenkranz, Stephan | In this talk, I will discuss the recent development of single-site manganese-based multiferroic perovskite materials, Sr 1-xBa xMn 1-yTi yO 3, with ferroelectric transition temperatures boosted to ~430 K. Using a series of temperature-dependent scattering experiments at various pressures, we demonstrate the tunable character of coupling between the magnetic and ferroelectric order parameters and show that ferroelectricity could be easily manipulated through the application of either external or chemical pressures. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1209 | Insights into the coupled phenomena in molecular multiferroic (ND4)2[FeCl5(D2O)] via inelastic neutron scattering studies | Tian, Wei; Fishman, Randy; Cao, Huibo; Sala, Gabriele; Pajerowski, Daniel; Hong, Tao; Daemen, Luke; Cheng, Yongqiang; Fernandez-Baca, Jaime | Our data analysis shows the spin dynamics can be described by a Heisenberg Hamiltonian model with an easy-plane anisotropy that captures the key observations. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1210 | Magnetization reversal by electric field in Co substituted bismuth ferrite thin film | Azuma, Masaki; Shimizu, Keisiuke; Shigematsu, Kei; Hojo, Hajime | We have observed a spin structure transition from low-temperature cycloidal one to high-temperature collinear one at ~200 K using Mössbauer spectroscopy in rhombohedral BiFe 0.1Co 0.9O 3 thin films fabricated by PLD on SrTiO 3 (STO) (111) substrate. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1211 | Spin-liquid-like state in ferroelectric TbInO3 with a nearly triangular lattice | Kiryukhin, Valery | We describe a recently-discovered QSL candidate TbInO 3, containing nearly-triangular layers of non-Kramers Tb 3+ ions. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1212 | An annealing study of CaMn2O4-d, a possible multiferroic candidate | Gooch, Melissa; Wu, Hung-Cheng; Deng, Liangzi; Yang, Hung-Duen; Chu, Paul C. W. | From initial dc magnetization and C p measurements, the previously report T N ~ 220 K was observed for both samples. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1213 | Pressure effect on multiferroics investigation with neutron scattering | Wu, Yan; Tian, Wei; Cao, Huibo | We studied systems mainly with neutron scattering techniques in identifying their magnetic phase transitions under pressures to provide understanding for change of the ferroelectric properties in the system. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1214 | Magnetostructural domain wall patterning in ferrimagnetic spinels | Kish, Lazar; Aczel, Adam; DeBeer-Schmitt, Lisa; Thaler, Alexander; Reig-i-Plessis, Dalmau; Zakrzewski, Alexander; MacDougall, Greg | I will show small angle neutron scattering data associating these features with known first order magnetic transitions in these materials, and their control via applied magnetic field. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1215 | Large and highly anisotropic magnetocaloric effects in disordered-perovskite RCr0.5Fe0.5O3 single crystals (R = Gd, Er) | Shin, Hyunjun; Kim, JongHyuk; Oh, Donggun; Choi, Young Jai; Lee, Nara | We have successfully synthesized the disordered-perovskite RCr 0.5Fe 0.5O 3 (R=Gd, Er) single crystals which crystallize in an orthorhombic Pbnm structure, and investigated anisotropic magnetic and magnetocaloric properties. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1216 | An ab initio Study of Oxygen Vacancies in Ba2CuO4 and Sr2CuO4 | Matzelle, Matthew; Lane, Christopher; 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 and Sr 2CuO 4. | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1217 | THz spectroscopy of spin excitations in magnetoelectric LiCoPO4 in high magnetic fields | Peedu, Laur; Room, Toomas; Viirok, Johan; Nagel, Urmas; Bordacs, Sandor; Kocsis, Vilmos; Tokunaga, Yusuke; Taguchi, Yasujiro; Tokura, Yoshinori; Engelkamp, Hans; Zeitler, Uli; Kezsmarki, Istvan | THz spectroscopy of spin excitations in magnetoelectric LiCoPO4 in high magnetic fields | Session 71: Multiferroics and Magnetoelectricity in Complex Oxides |

1218 | Direct measurement of ion mobility by electrophoretic NMR and implications for correlated migration in liquid electrolytes | Schönhoff, Monika; Schmidt, Florian; Brinkkötter, Marc; Rosenwinkel, Mark; Nürnberg, Pinchas | Direct measurement of ion mobility by electrophoretic NMR and implications for correlated migration in liquid electrolytes | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1219 | Modulation of ion transference number by dynamic hydrogen bond network | bocharova, Vera; Wojnarowska, Zaneta; Erwin, Andrew; Jayakody, Nishani; Greenbaum, Steven; Popov, Ivan; gainaru, catalin; Cheng, Shiwang | In the present talk, we demonstrate that addition of small nanoparticles capable of formation of hydrogen bonds can reduce electrostatic interaction between ions in IL which improves ion dissociation. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1220 | Ionic Association, Solvation and Gelation in Super-Concentrated Electrolytes | McEldrew, Michael; Bi, Sheng; Goodwin, Zachary; Kornyshev, Alexei; Bazant, Martin | We developed a thermodynamic model of reversible ionic association and gelation in super-concentrated electrolytes accounting for the competition between ion solvation and ion association. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1221 | Unsupervised learning of ion dynamics in electrolytes using graph dynamical networks | Xie, Tian; France-Lanord, Arthur; Wang, Yanming; Shao-Horn, Yang; Grossman, Jeffrey | Here we present graph dynamical networks [1], an unsupervised learning approach for atomic scale dynamics in arbitrary phases and environments from molecular dynamics simulations. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1222 | Ion clustering in electrolytes: impact on correlated transport and voltage stability | 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 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1223 | Molecular Dynamics Simulations of FcMIM-based Ionic Liquids | Guo, Qing; Lau, Kahchun; Pandey, Ravindra | In this talk, we will present the results of Molecular Dynamics simulations identifying the structural characteristics of the ferrocene-imidazolium-based ionic liquids and their aqueous solutions. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1224 | Adaptive dimensionality reduction for accelerated calculations of ionic conductivity in correlated electrolytes | Molinari, Nicola; Xie, Yu; Leifer, Ian; Kozinsky, Boris | We propose a way to systematically reduce the noise in the conductivity and diffusivity calculations from MD in regimes of moderate correlation (Haven ration 0.5-2). | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1225 | Asymmetric composition of ionic cluster and correlated transference number in water-in-salt electrolytes | Yu, Zhou; Cheng, Lei | In this work, the crosslinked heterogeneous ion and water domains were captured by molecular dynamics (MD) simulations and small-angle X-ray scattering techniques. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1226 | Ion-ion correlations from aggregation and the Nernst-Einstein equation | France-Lanord, Arthur; Grossman, Jeffrey | We present a new approximation [1] to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1227 | Transport anomalies in electrolytes emerging from strong ionic correlation | Molinari, Nicola; Mailoa, Jonathan; Kozinsky, Boris | Here we present molecular dynamics analysis of transport properties in IL-based electrolytes. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1228 | Exploring the ion solvation environments in solid-state polymer electrolytes at different concentrations through free-energy sampling. | Sundarararaman, Siddharth; Prendergast, David | Accelerated molecular dynamics and free-energy sampling techniques were employed to explore the distribution of solvation cages within these electrolytes, their variation with concentration and hopping between them as a possible mechanism of transport. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1229 | Ion Correlation and Collective Dynamics in Organic Electrolytes and Ionic Liquid Mixtures: From Dilute Solutions to the Ionic Liquid Limit | Son, Chang Yun; 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 LiTFSI salt. | Session 72: Physics and Effects on Transport of Ion-Ion Correlation in Electrolyte Materials |

1230 | Ion-ion correlations across and between micropores in carbon electrodes | Méndez-Morales, Trinidad; Salanne, Mathieu | In this work, we performed MD simulations of a common IL confined between two types of nanoporous carbons with very different features. | Session 73: Physics and effects on transport of ion-ion correlation in electrolyte materials |

1231 | Ion and solvent dynamics in ‘solvent-in-salt’ electrolytes | Popov, Ivan; Sacci, Robert; Sanders, Nicolette; Osti, Naresh; Mamontov, Eugene; Kobayashi, Takeshi; Pruski, Marek; Matsumoto, Ray; Thompson, Matt; Cummings, Peter; Sokolov, Alexei | In this study we analyzed ion and solvent dynamics in highly concentrated solutions in water and acetonitrile of two similar salts Li- TFSI and Li-FSI. | Session 73: Physics and effects on transport of ion-ion correlation in electrolyte materials |

1232 | Electroneutrality Breakdown in Nanoporous Membranes | De Souza, Pedro; Levy, Amir; Bazant, Martin | In particular, we show that in extreme 1D confinement, the screening length in a nanopore is exponentially long, approaching macroscopic length scales, and can eclipse even the length of extremely long nanotubes. | Session 73: Physics and effects on transport of ion-ion correlation in electrolyte materials |

1233 | Atomic Scale Characterization of the Voltage-Dependent Electrical Double Layer Structure | Harmon, Katherine; Jimenez-Angeles, Felipe; Lee, Sang Soo; Bedzyk, Michael; Olvera De La Cruz, Monica; Fenter, Paul | Several EDL models with different assumptions have been proposed, including the diffuse ion cloud of Gouy-Chapman (GC) theory and complex ion-ion correlation phenomena. | Session 73: Physics and effects on transport of ion-ion correlation in electrolyte materials |

1234 | Ionic liquid dynamics measured with implanted-ion β-NMR | Fujimoto, Derek; McFadden, Ryan; Dehn, Martin; Petel, Yael; Chatzichristos, Aris; Hemmingsen, Lars; Karner, Victoria; Kiefl, Robert; Levy, Philip; McKenzie, Iain; Michal, Carl; Morris, Gerald; Pearson, Matt; Szunyogh, Daniel; Ticknor, John; Stachura, Monika; MacFarlane, W | In this study, we use implanted-ion 8Li β-NMR to probe these dynamics in the IL 1-ethyl-3-methylimidazolium acetate. | Session 73: Physics and effects on transport of ion-ion correlation in electrolyte materials |

1235 | Fundamental Studies of Tritium Diffusivity in Irradiation Defective LiAlO2 and Li2ZrO3: A Frist Principles Density Function Theory Study | Paudel, Hari; Duan, Yuhua | Here we investigate the diffusion mechanisms of tritium and O 3H species in LiAlO 2 and Li 2ZrO 3 ceramic pellet in order to understand and quantify the effects on diffusion barriers and diffusion coefficients due to the presence of interstitial and substitutional Li defects, hydroxide (O- 3H) vacancy defect, and the interactions of 3H with O-vacancies in Li 2ZrO 3. | Session 73: Physics and effects on transport of ion-ion correlation in electrolyte materials |

1236 | Integrating computation using materials from the PICUP collection in Introductory Physics | Lopez del Puerto, Marie | In this talk, I will share my experience integrating computation into the introductory physics sequence. | Session 74: {$PICUP}: Integrating Computation in Introductory and Upper-Level Physics Courses |

1237 | Enhancement of Student Experience and Content Coverage in Physics Courses Through Integration of Computation | Roos, Kelly | In this presentation, I shall provide a few examples of these computational activities that add educational value to the undergraduate physics curriculum in introductory and upper level courses, and offer suggestions (based on more than 25 years of “trying things”) on how to effectively implement such activities into the traditional course format, i.e. the conventional lecture-lab mode of physics instruction. | Session 74: {$PICUP}: Integrating Computation in Introductory and Upper-Level Physics Courses |

1238 | Title:Upper-Division Computational Physics at Syracuse and its Lasting Impact on Students | Freeman, Walter | I will present case studies of students from Syracuse University who have studied computational physics as part of their upper-division and graduate training, and argue that their outlook on the physical world and approach to physics as a whole has benefited from this experience. | Session 74: {$PICUP}: Integrating Computation in Introductory and Upper-Level Physics Courses |

1239 | Modern Computer Applications in the Advanced Laboratory | Borrero-Echeverry, Daniel | In this talk, I will discuss how the Physics department at Willamette University has created engaging laboratory experiences that tightly integrate experiment, theory, and computational modeling and incorporate modern computational tasks like data visualization, simulation of experimental systems, and computer-aided design of experimental apparatus. | Session 74: {$PICUP}: Integrating Computation in Introductory and Upper-Level Physics Courses |

1240 | Normalizing computation through continuous student engagement in the undergraduate physics curriculum | Joglekar, Yogesh; Vemuri, Gautam; Gavrin, Andrew | In this talk, I will present a department-wide initiative to normalize computation across the physics curriculum – an intervention that is designed to bridge the gap by enabling students to explore realistic physics and engineering examples. | Session 74: {$PICUP}: Integrating Computation in Introductory and Upper-Level Physics Courses |

1241 | Predicting failure in disordered solids from structural metrics | Richard, David; ozawa, Misaki; Patinet, Sylvain; Stanifer, Ethan; Shang, Baoshuang; Ridout, Sean; Xu, Bin; Zhang, Ge; Morse, Peter; BARRAT, Jean-Louis; Berthier, Ludovic; Bouchbinder, Eran; Falk, Michael; Guan, Pengfei; Liu, Andrea; Martens, Kirsten; Sastry, Srikanth; Vandembroucq, Damien; Lerner, Edan; Manning, M. Lisa | Here we use a swap Monte Carlo algorithm to prepare equilibrium amorphous configurations with very different stabilities that exhibit a range of behaviors under shear, from ductile flow to brittle failure. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1242 | Yielding of Ultrastable Computer Glasses | Ozawa, Misaki; Berthier, Ludovic; Biroli, Giulio; Rosso, Alberto; Tarjus, Gilles; Singh, Murari; Yeh, Wei-Ting; Miyazaki, Kunimasa; Kawasaki, Takeshi | We study mechanical yielding of ultrastable computer glasses generated by optimized swap Monte-Carlo simulations for polydisperse particles [1,2] as well as more realistic multi-component metallic glass models [3]. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1243 | When does local structure play a role in sheared jammed packings? | Ridout, Sean; Rocks, Jason; Liu, Andrea | We apply the softness analysis to plastic events in jammed packings across many dimensions and pressures, and find that local structure is perhaps more predictive than one might have guessed. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1244 | Connecting thermal relaxation to local yield stress in glassy systems | Lerbinger, Matthias; Barbot, Armand; Patinet, Sylvain; Vandembroucq, Damien | We study a binary Lennard-Jones mixture in the supercooled regime using molecular dynamic simulations. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1245 | Correlation between local structural order and ductility of glasses | Nawano, Aya; Hu, Yuan-Chao; Schroers, Jan; Shattuck, Mark; O’Hern, Corey | In this work, we identify atomic-scale structural signatures in undeformed metallic glasses that are able to predict their mechanical response to tension or pure shear tests. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1246 | Understanding shear bands characteristics and formation in model glasses through the measure of the local yield stress. | Barbot, Armand; Lerbinger, Matthias; Lemaître, Anaël; Vandembroucq, Damien; Patinet, Sylvain | This method is nonperturbative and gives access to a quantitative property on a well-controlled length scale. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1247 | Atomic nonaffinity as structural indicator of protocol-dependent plasticity in amorphous solids | Xu, Bin; Falk, Michael; Patinet, Sylvain; Guan, Pengfei | Here we report the atomic nonaffinity, as a structural indicator with intrinsic orientation, which is derived from the total nonaffine modulus based on a perturbation analysis of the potential energy landscape. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1248 | Unveiling the predictive power of static structure in glassy systems | Bapst, Victor; Keck, Thomas; Grabska-Barwinska, Agnieszka; Donner, Craig; Cubuk, Ekin Dogus; Schoenholz, Sam; Obika, Annette; Nelson, Alexander; Back, Trevor; Hassabis, Demis; Kohli, Pushmeet | Recent approaches propose inferring predictors from a variety of human-defined features using machine learning. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1249 | Identifying flow units by machine learning in a model metallic glass | Wu, Yicheng; Bai, Haiyang; Guan, Pengfei | We report the successful identification of flow units in the model Zr 50Cu 50 metallic glass above and below its glass transition temperature by machine learning methods. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1250 | Residual stress distributions and mechanical noise in athermally deformed amorphous solids from atomistic simulations | Ruscher, Céline; Rottler, Joerg | We reveal the evolution of P(x) upon deformation by combining atomistic simulations with the frozen matrix approach. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1251 | Interplay between rearrangements, strain, and softness and during avalanche propagation | Zhang, Ge; Ridout, Sean; Liu, Andrea | Here we study an athermal, jammed packing of Hertzian particles that is sheared quasistatically. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1252 | Structural evolution of amorphous systems during avalanches | Stanifer, Ethan; Manning, M. Lisa | Using numerical simulations of soft spheres, we find that avalanches can be decomposed into a series of localized excitations, and we develop an extension of persistent homology to isolate these excitations. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1253 | The behavior of jammed packings under correlated random forces | Roy, Sudeshna; Stanifer, Ethan; Manning, M. Lisa | We find that both the effective modulus with respect to the random forcing direction, as well as the average effective strain between rearrangements or saddle points, does change systematically with correlation length. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1254 | Understanding the boson peak in glasses and glassy polymers | Zaccone, Alessio | Understanding the boson peak in glasses and glassy polymers | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1255 | Revealing the low-temperature fast relaxation peak in a model metallic glass | Guan, Pengfei | Revealing the low-temperature fast relaxation peak in a model metallic glass | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1256 | Accuracy of Classical Potentials for Polyethylene Structures Away from Equilibrium | Frawley, Keara; Chen, Lihua; Tran, Huan; Thadhani, Naresh; Ramprasad, Ramamurthy | This work is a comparative study of two widely used classical potentials—Optimized Potentials for Liquid Simulations (OPLS) and the reactive force-field (ReaxFF)—with respect to DFT. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1257 | Disentangling glassy polymer dynamics: combining simulations and machine learning | Lappala, Anna | The problem of the glass transition combines the concepts of self-organization, collective and heterogenous dynamics and poses an unsolved fundamental problem in condensed matter physics. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1258 | Amorphous polymers in their glass transition regime : Comparison of local and macroscopic small non-linearities | Belguise, Aude; Lequeux, François; Cantournet, Sabine; Montes, Hélène | In this work, we focus on the onset of non-linearities where non-linear relaxation is accelerated in comparison to the linear case. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1259 | Atomic-scale understanding of highly conducting polymer electrolyte | Jung, Sungyeb; Song, Yeonhwa; Choi, U Hyeok; Park, Jae Hyun; Lee, Jaekwang | Here, we find that novel poly acrylic acid polymer-based electrolyte exhibits at least two orders of magnitude higher ionic conductivity compared with conventional solid polymer electrolytes. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1260 | Effects of Coarse-Graining on Molecular Simulations of Mechanical Properties of Polymers | Ge, Ting; Robbins, Mark | We develop a multi-scale method that uses properly selcted coarse-grained models to accelerate the simulation of mechanical response while fine-grained models to capture the accurate stress value. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1261 | Ubiquity of Entropy-Driven Local Organization | Klishin, Andrei; Van Anders, Greg | Here, we employ minimal models that artificially restrict system entropy to show that entropy drives systems toward local organization, even when the model system entropy is below reasonable physical bounds. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1262 | 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. We present numerical data for large-scale population annealing simulations of binary hard sphere fluids with 30, 60, and 100 particles. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1263 | Statistical structural and dynamic heterogeneity as signature of glass transition | Wang, Yunjiang; Han, Dong | Here I introduce two parameters based on the Shannon Information Entropy concept which can be served as intuitive signatures of glass transition. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1264 | RFOT theory explains fragile-to-strong crossover in Wigner glasses | Cho, Hyun Woo; Mugnai, Mauro; Kirkpatrick, Theodore; Thirumalai, Dave | We found that the prediction of the random first order transition (RFOT) theory quantitatively describes the universal feature of the glass transitions of the charged colloids, such as growing length scales associated with heterogeneous dynamics. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1265 | Cluster Dynamic Mean Field Theory of Glass Transition | liu, chen; Biroli, Giulio; Reichman, David; Szamel, Grzegorz | In this talk we will present CDMFT and present results for three dimensional super-cooled liquids. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1266 | Understanding TA from dynamic heterogeneity in metallic glass-forming liquids | Ren, Nannan; Guan, Pengfei; Wang, Lijin; Hu, Lina | Our findings provide a new insight of T A from the perspective of dynamic heterogeneity and shed light on the glass forming of metallic liquids. | Session 75: Understanding Glasses and Disordered Systems Through Computational Models |

1267 | Isometric Tensor Network Representation of String-Net Liquids | Soejima, Tomohiro; Siva, Karthik; Bultinck, Nick; Chatterjee, Shubhayu; Pollmann, Frank; Zaletel, Michael | In this work, we show that two-dimensional string-net liquids, which represent a wide variety of topological phases including discrete gauge theories, admit an exact isoTNS representation. | Session 76: Quantum Manybody Systems and Computational Physics |

1268 | Dynamical phases of interacting Andre-Aubry-Harper model | Yoo, Yong-Chan; Lee, Junhyun; Swingle, Brian | One important issue we address in this talk is the phase transition between thermal and many-body-localized states and the dynamical properties of their possible intermediate states. | Session 76: Quantum Manybody Systems and Computational Physics |

1269 | Topological signatures of Multipartite Entanglement | Lingua, Fabio; Wang, Wei; Shpani, Liana; Capogrosso-Sansone, Barbara | We present a proposal to relate topological structure of worldline configurations to multipartite entanglement. | Session 76: Quantum Manybody Systems and Computational Physics |

1270 | Dynamical properties of correlated many-body systems from Quantum Monte Carlo simulations | Vitali, Ettore; Kelly, Patrick; Lopez, Annette; Dauer, Kaelyn | I will discuss recent advances in the ab-initio study of correlated many-body quantum systems, and in particular the possibility to compute dynamical correlation functions from first principles using Quantum Monte Carlo techniques. | Session 76: Quantum Manybody Systems and Computational Physics |

1271 | Padé resummation of the linked cluster expansion of the many-particle path-integral. | Bhardwaj, Anish; Manousakis, Efstratios | We have developed a quantum cluster expansion, analogous to the well-known Mayer cluster expansion for the classical partition function and the pair distribution function, and a quantum version of the virial expansion by starting from the many-body path-integral. | Session 76: Quantum Manybody Systems and Computational Physics |

1272 | An approach to discovering the low-energy space for effective quantum models of realistic systems. | Busemeyer, Brian; Rodrigues, Joao; Pathak, Shivesh; Wagner, Lucas | We present a new method, constrained variational Monte Carlo, which targets low-energy wave functions while varying other properties, such as the average double-occupation of orbitals. | Session 76: Quantum Manybody Systems and Computational Physics |

1273 | Variational-Correlations Approach to Quantum Many-body Problems | Haim, Arbel; Refael, Gil | We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. | Session 76: Quantum Manybody Systems and Computational Physics |

1274 | Emergence of diffusive dynamics in an efficiently-solvable quantum lattice model | Zou, Jie; Li, Xiaopeng | In this talk, I will present our recent work on a one-dimension spinless hardcore fermion model with a variable range of interactions. | Session 76: Quantum Manybody Systems and Computational Physics |

1275 | Off-shell effective energy theory: a unified treatment of the Hubbard model from d=1 to d= ∞ | Cheng, Zhengqian; Marianetti, Chris | Here we propose an exact formalism, off-shell effective energy theory (OET), which provides a thermodynamic description of a generic quantum Hamiltonian. | Session 76: Quantum Manybody Systems and Computational Physics |

1276 | The Superfluid Pairing Gap for an Ultracold Atomic Unitary Fermi Gas | Lopez, Annette; Vitali, Ettore; Kelly, Patrick | In this work we use unbiased Quantum Monte Carlo techniques interfaced with state of art analytic continuation technique to compute the spectral function of a unitary Fermi gas and the superfluid gap. | Session 76: Quantum Manybody Systems and Computational Physics |

1277 | Normalizing Cluster Wavefunctions in the Interstitial Region Within the Muffin-tin Approximation | Gebremedhin, Daniel; Weatherford, Charles; Wilson, Brian | In this article, all of the numerous types of integrals that might arise are exhaustively presented. | Session 76: Quantum Manybody Systems and Computational Physics |

1278 | Temperature scaling in Monte Carlo nonequilibrium relaxation | Nonomura, Yoshihiko; Tomita, Yusuke | In the present talk, we show that off-critical scaling behaviors in cluster-update algorithms can be formulated by generalizing the nonequilibrium-to-equilibrium scaling [1,3-5]. | Session 76: Quantum Manybody Systems and Computational Physics |

1279 | A statistical mechanics definition of the hydration shell of a membrane in an open system Molecular Dynamics Simulation. | Whittaker, John; Delle Site, Luigi | Here, we apply the latest AdResS scheme to the study of a pure DPPC membrane solvated in liquid water and determine that the mandatory solvation shell of a DPPC membrane extends to ~1.5 nm away from the DPPC phosphate headgroups, well beyond distances predicted from radial distribution functions. | Session 76: Quantum Manybody Systems and Computational Physics |

1280 | Topologically induced pre-scrambling and dynamical detection of topological phase transitions at infinite temperature | Dag, Ceren; Duan, Luming; Sun, Kai | Using the Majorana representation, we analytically and numerically show that the infinite-temperature OTOCs detect the presence of Majorana zero modes at the ends of the chain that is associated with 1D Z2 topological order. | Session 76: Quantum Manybody Systems and Computational Physics |

1281 | Systematic optimization of atomistic water models for molecular simulation using liquid/vapor surface tension data | Wang, Lee-Ping; Qiu, Yudong; Head-Gordon, Teresa; Nerenberg, Paul | To test this hypothesis we implemented new functionality into the automated ForceBalance optimization procedure for using surface tension data, and parameterized revised three-point and four-point rigid, fixed charge water models named TIP3P-ST and TIP4P-ST. | Session 77: Water Dynamics in Different Environments: Experiment and Theory IV. Bulk Water and Solute Hydration |

1282 | Kosmotrope and Chaotrope Salts Influence on Water Structural Relaxation and hydrogen Bond Dynamics Investigated by Coherent Quasielastic Neutron Scattering | Faraone, Antonio; Senses, Erkan; Mamontov, Eugene | Using coherent quasielastic neutron scattering, we have investigated the dynamics of NaCl/D O and KCl/D O, NaCl being a kosmotrope and KCl being a chaotrope, respectively. | Session 77: Water Dynamics in Different Environments: Experiment and Theory IV. Bulk Water and Solute Hydration |

1283 | The SCAN330 dataset of first-principles molecular dynamics simulations of water | LaCount, Michael; Gygi, Francois | We present the SCAN330 dataset of first-principles molecular dynamics simulations of liquid water [1] obtained using the Qbox code [2] and the SCAN meta-GGA density functional [3] at a temperature of 330 K. | Session 77: Water Dynamics in Different Environments: Experiment and Theory IV. Bulk Water and Solute Hydration |

1284 | Sensitizing Hydration Shells of Ions by Analyzing Water Dynamics Using High Sensitive Dielectric Spectroscopy | Lou, Djamila; DOAN, LUAn; Kesting, Henry; Nguyen, Vinh | In response, we have employed a highly sensitive, high-resolution, frequency domain, MHz to THz dielectric spectrometer that is sensitive to int ermolecular dynamics. | |

1285 | Spatio-temporal analysis of water molecules around DNA employing extended MHz-THz spectroscopy and MD simulations | Singh, Abhishek K; DOAN, LUAn; Nguyen, Vinh | Here we present a temperature-dependent study for dynamics of water molecules around salmon testes DNA, employing extended megahertz-terahertz dielectric spectroscopic technique and Fourier transform infrared spectroscopy supported by MD simulations. | |

1286 | Transient Anisotropy of Liquid Water | Novelli, Fabio; Ruiz Pestana, Luis; Bennett, Kochise; Dessmann, Nils; Sebastiani, Federico; Adams, Ellen; Saeedi Ilkhchy, Kamyar; Stavrias, Nikolas; Eless, Viktoria; Ockelmann, Thorsten; Colchero, Alejandro; Hoberg, Claudius; Schwaab, Gerhard; Head-Gordon, Teresa; Havenith, Martina | Here we report unprecedented non-linear THz experiments on water molecules in the liquid phase. | |

1287 | Strong orbital interactions of the Zundel cation H5O2+ with hydration shell water | Ekimova, Maria; Kleine, Carlo; Ludwig, Jan; Ochmann, Miguel; Gustafsson, Thomas A.; Kozari, Eve; PINES, EHUD; Huse, Nils; Wernet, Philippe; Odelius, Michael; Nibbering, Erik T. J. | With our flatjet system for x-ray absorption spectroscopy in transmission, now succesfully operating for the polar acetonitrile solvent, and in combination with previously obtained laboratory infrared spectroscopic data, we can establish a systematic structural approach to hydrated proton structures in solution. | |

1288 | Molten hydrate clathrates as a new class of macromolecular fluids. | Lopez-Bueno, Carlos; Herreros-Lucas, Carlos; Bittermann, Marius; Amigo, Alfredo; Woutersen, Sander; Giménez-López, Maria del Carmen; Rivadulla, Francisco | Here we demonstrate the formation of a supramolecular liquid in ≈1.4-2.2m aqueous solutions of tetrabutyl ammonium bromide. | |

1289 | A New Model for the Structure and Dynamics of the Hydrated Proton in Liquid Acetonitrile and Water | Kozari, Eve; Sigalov, Mark; Pines, Dina; Fingerhut, Benjamin; PINES, EHUD | A new proton-solvation and -transport model in aqueous solutions is proposed based on our combined NMR and IR experiments and theoretical quantum–classical-molecular-dynamics findings. | |

1290 | Determination of Ion–Water Correlated Motions in Aqueous Salt Solutions | Shinohara, Yuya; Matsumoto, Ray; Thompson, Matthew; Dmowski, Wojciech; Ryu, Chae Woo; Iwashita, Takuya; Ishikawa, Daisuke; Baron, Alfred; Cummings, Peter; Egami, Takeshi | We report on the real-space correlated motion of water molecules and ions in an aqueous salt solution. | |

1291 | Lysozyme Solution-State Tertiary Structure Measured in Protic and Aprotic Ionic Liquid Aqueous Mixtures | Reyes, Ian; Banuelos, Jose | Aqueous protic ionic liquid (PIL) mixtures are interesting solvent media for the stabilization of proteins over wide temperature ranges, which may help develop long term protein storage methods or high temperature catalysis applications. | |

1292 | Spatiotemporal mapping of photocurrent in 2D materials using diamond quantum sensors | Zhou, Brian | We reveal that photocurrent in monolayer MoS 2 circulates as a micron-scale vortex under an external magnetic field due to a strong photo-Nernst effect. | Session 78: Quantum Spins in Semiconductors |

1293 | Optically pumped spin polarization as a probe of many-body thermalization | Pagliero, Daniela; Zangara, Pablo; Henshaw, Jacob; Ajoy, Ashok; Acosta, Rodolfo; Reimer, Jeffrey; Pines, Alexander; Meriles, Carlos | Here we investigate the spin diffusion dynamics of 13C in diamond, which we dynamically polarize at room temperature via optical spin pumping of engineered color centers. | Session 78: Quantum Spins in Semiconductors |

1294 | Nanoscale structure of the orbital magnetic moment of a single dopant spin in a semiconductor | Rodrigues da Cruz, Adonai; Flatté, Michael | In this project we developed a formalism employing Green’s functions obtained by the Koster-Slater technique [2] with a sp 3d 5s * empirical tight-binding Hamiltonian [3] to describe the host material. | Session 78: Quantum Spins in Semiconductors |

1295 | Pulsed Electrically Detected Magnetic Resonance (pEDMR) at Low Magnetic Fields using an Arbitrary Wave Form Generator (AWG) | Tennahewa, Taniya; Malissa, Hans; Popli, Henna; Atwood, Sabastian; Hosseinzadeh, Sanaz; Lupton, John; Boehme, Christoph | We use pulsed electrically detected magnetic resonance (pEDMR) in order to observe the coherent propagation of electron spins under strong drive magnetic resonance conditions in organic materials, where excitation frequencies (~100 MHz) and Zeeman fields (~3 mT) are low. | Session 78: Quantum Spins in Semiconductors |

1296 | Detection of electron spin resonance in the strong, non-linear drive regime using spin-dependent charge carrier recombination currents and an amplitude-modulated continuous wave electrically detected magnetic resonance scheme | Atwood, Sabastian; Nahlawi, Adnan; Hosseinzadeh, Sanaz; Tennahewa, Taniya; Popli, Henna; Malissa, Hans; Lupton, John; Boehme, Christoph | Here, we demonstrate the use of amplitude-modulated lock-in detection for the isolation of these two electric current signatures, taking advantage of their different dynamic natures. | Session 78: Quantum Spins in Semiconductors |

1297 | Probing spin-dependent electronic transitions in a conjugated polymer using electrically detected magnetic resonance (EDMR) under hole injection with MoO3 electrodes | Hosseinzadeh, Sanaz; Malissa, Hans; Nahlawi, Adnan; Boehme, Christoph | As spin-dependent electronic transitions rates change under magnetic resonant excitation, spin-dependent recombination can be studied using a method called electrically detected magnetic resonance spectroscopy (EDMR) [1-2]. | Session 78: Quantum Spins in Semiconductors |

1298 | Manipulation of Dynamic Nuclear Polarization in Gallium Arsenide under periodic optical electron spin pumping | Dominguez, Michael; Iafrate, Joseph; Sih, Vanessa | We demonstrate that the coupled electron-nuclear spin systems can be manipulated by varying the excitation energy and sweeping an external magnetic field. | Session 78: Quantum Spins in Semiconductors |

1299 | The impact of dynamic nuclear polarization on non-local spin valve and inverse spin Hall Hanle measurements in n-GaAs | Jiang, Zhen; Patel, Sahil; Crowell, Paul; Palmstrom, Chris | We have developed a pulsed-current technique which utilizes the vast difference between electron and nuclear spin relaxation time scales (about ns and s respectively) to eliminate the impact of the steady-state hyperfine field, and the obtained Hanle curves then match expectations based on simple drift-diffusion models. | Session 78: Quantum Spins in Semiconductors |

1300 | Magnetic properties of a single micrometer-sized YIG/FGT multilayer heterostructure revealed by ferromagnetic resonance | Arkook, Bassim; Alghamdi, Mohammed; Ortiz, Victor; Shi, Jing; Barsukov, Igor | The results shed light on spin phenomena at YIG/FGT interfaces and present an experimental approach for studies of micro-scale magnetic insulator/2D heterostructures. | Session 78: Quantum Spins in Semiconductors |

1301 | Dynamics of Spin Waves in 1D and 2D Magnonic Crystals of V[TCNE]x~2 with YIG or Cobalt | Hu, Kwangyul; Flatté, Michael | Here, we calculate and present the magnonic dispersions and linewidths of quasi one-dimensional and two-dimensional magnonic crystals consisting of V[TCNE] x~2 with YIG or cobalt. | Session 78: Quantum Spins in Semiconductors |

1302 | Impact of hidden structural order on low temperature magnetic resonance in V[TCNE]x | Yusuf, Huma; Franson, Andrew; Kurfman, Seth; Johnston-Halperin, Ezekiel | Here we report the observation of anomalous temperature dependent anisotropy in thin films of V[TCNE]x at temperatures down to 5 K. | Session 78: Quantum Spins in Semiconductors |

1303 | Exploiting Orbital Locality in Real Space to Enable Large-Scale Condensed-Phase Ab Initio Molecular Dynamics with Hybrid Density Functional Theory | Distasio, Robert | Here, we present a detailed description of the theoretical and algorithmic advances required to perform ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems with hybrid DFT. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1304 | Improving the Scalability of Condensed-Phase Hybrid Density Functional Theory: Computation, Communication, and Load Balancing | Ko, Hsin-Yu; Jia, Junteng; Andrade, Marcos; Sparrow, Zachary; Distasio, Robert | In this work, we present a three-pronged strategy that we have employed to attack these contributions and reduce the overall walltime cost by approximately an order of magnitude. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1305 | SPARC-X: 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 79: Real-Space Methods for the Electronic Structure Problem |

1306 | A Scalable Eigensolver for Real-space Pseudopotential Density Functional Theory: A Polynomial-filtered Spectrum Slicing Method | Liou, Kai-Hsin; Yang, Chao; Chelikowsky, James | We will present recent work using a spectrum-slicing algorithm, which is implemented in a real-space pseudopotential density functional theory code, PARSEC. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1307 | Treecode-Accelerated Green’s Iteration for Kohn-Sham DFT | Vaughn, Nathan; Krasny, Robert; Gavini, Vikram | We present a real-space method for Kohn-Sham Density Functional Theory based on an integral equation formulation of the Kohn-Sham equations, called Treecode-Accelerated Green’s Iteration (TAGI). | Session 79: Real-Space Methods for the Electronic Structure Problem |

1308 | Accelerating real-space methods by discontinuous projection | Pask, John; Xu, Qimen; Suryanarayana, Phanish | Combining advances in both finite-difference and finite-element methods over the decades, 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 79: Real-Space Methods for the Electronic Structure Problem |

1309 | A Space-filling Curve Based Grid Partition to Accelerate Real-space Pseudopotential Density Functional Theory Calculations | Biller, Ariel; Liou, Kai-Hsin; Roller, Deena; Kronik, Leeor; Chelikowsky, James | In conjunction with pseudopotentials, we can now achieve simulations of systems with tens of thousands of atoms as “routine work.” | Session 79: Real-Space Methods for the Electronic Structure Problem |

1310 | Reduce Noise in Stochastic Density Functional Theory | Chen, Ming; Neuhauser, Daniel; Baer, Roi; Rabani, Eran | This talk will provide a look into both methods including analysis of noise reduction, scaling, and performance. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1311 | A general approach towards continuous translational symmetry 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 79: Real-Space Methods for the Electronic Structure Problem |

1312 | Discrete discontinuous basis projection (DDBP) method for large-scale electronic structure calculations. | Xu, Qimen; Suryanarayana, Phanish | 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. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1313 | Fast all-electron density functional theory calculations in solids using orthogonalized enriched finite elements | Rufus, Nelson David; Kanungo, Bikash; Gavini, Vikram | We present a computationally efficient approach to perform real-space all-electron Kohn-Sham DFT calculations for bulk solids using an enriched finite element (FE) basis, wherein the classical FE basis are augmented with atom-centered numerical basis functions constructed from atomic solutions to the Kohn-Sham problem. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1314 | Real space and real time electron dynamics simulations for attosecond physics in solids | Sato, Shunsuke | To investigate laser-induced ultrafast electron dynamics in solids, we developed a numerical technique to simulate pump-probe experiments [1]. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1315 | Speeding up real-space based first-principles methods for excited-states properties using interpolative separable density fitting | Chelikowsky, James; Gao, Weiwei | We employ the ISDF method to significantly reduce the cost of linear response time-dependent density functional theory (LR-TDDFT) and GW calculations. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1316 | Ab initio stochastic time-domain formulation of the Bethe-Salpeter equation | Song, Chenchen; Baer, Roi; Neuhauser, Daniel; Neaton, Jeffrey; Rabani, Eran | We present a reduced scaling formulation of the Bethe-Salpeter equation (BSE) through a combination of a time-dependent approach and stochastic representations, which allows efficient ab initio calculations of optical absorption spectra for semiconductor nanoparticles. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1317 | Fast real-time time-dependent density functional theory calculations using higher-order finite element methods | Kanungo, Bikash; Gavini, Vikram | We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real time using higher order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1318 | Recent Advances in the Development of the Octopus Code for GPUs | Ohlmann, Sebastian | In this contribution, we report on recent advances in the development of the real-space DFT code Octopus for GPUs. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1319 | Excitonic effects from real-time parameter-free hybrid functions | Tancogne-Dejean, Nicolas; Rubio, Angel | Excitonic effects from real-time parameter-free hybrid functions | Session 79: Real-Space Methods for the Electronic Structure Problem |

1320 | Ab-initio photo-ionization dynamics without continuum states | De Giovannini, Umberto | I will present the theory, the algorithm involved in the implementation and some of the most representative applications and predictions. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1321 | Efficient electromagnetic potential calculations within ground state and time dependent density functional theory. | Gabay, Dor; Yilmaz, Ali; Lomakin, Vitaliy; Boag, Amir; Natan, Amir | In this work, the equivalent integral expressions of those potentials are evaluated within their spectral representation. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1322 | Real-space approach to the calculation for ionization potentials, exciton, and biexciton binding energies in quantum dots using explictly-correlated electron-hole interaction kernel method | McLaughlin, Peter; Spanedda, Nicole; Chakraborty, Arindam | In this work, we present the geminal-screened electron-hole interaction kernel (GSIK) method to address this problem. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1323 | Recent developments in the Octopus code for strong light-matter coupling | Oliveira, Micael | In this talk I will give an overview of the recent advances in the Octopus code regarding several novel approaches in the field of strong light-matter interactions [3]. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1324 | Relaxation Effects in the Electronic Structure of Twisted Bilayer Graphene: a Multi-Scale Approach | Leconte, Nicolas; Javvaji, Srivani; An, Jiaqi; Jung, Jeil | We introduce a multi-scale approach to obtain accurate atomic and electronic structures for atomically relaxed twisted bilayer graphene. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1325 | Dielectric response of aligned SWCNT films: A theoretical versus experimental study | Adhikari, Chandra; Bondarev, Igor | We start with the calculation of the conductivity of an individual SWCNT using the k.p method[4]. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1326 | Real-Space Calculations of Dielectric Screening in Large Silicon Nanocrystals | Liao, Timothy; Liou, Kai-Hsin; Chelikowsky, James | We examine the screening of a point charge in hydrogen-terminated Si NCs. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1327 | Superconductivity in heavily boron-doped carbon materials | Sakai, Yuki; Chelikowsky, James; Cohen, Marvin | We investigate the superconducting properties of heavily boron-doped carbon materials composed of sp 3 hybridized atoms: cubic diamond, hexagonal diamond, and body centered tetragonal C 4 (bct C 4). | Session 79: Real-Space Methods for the Electronic Structure Problem |

1328 | Discriminating functional groups, atomic species and molecular geometries in organic molecules using real-space simulations of non-contact atomic force microscopy | Fan, Dingxin; Sakai, Yuki; Chelikowsky, James | In order to gain a better understanding of such experimental images, we employ a real-space pseudopotential constructed within density functional theory code, PARSEC, to simulate nc-AFM images. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1329 | Time-dependent magnons from first principles | Tancogne-Dejean, Nicolas; Eich, Florian; Rubio, Angel | We propose an efficient and not perturbative scheme to compute magnetic excitations for extended systems employing the framework of time-dependent density-functional theory. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1330 | A real-space pseudopotential method for magnetocrystalline anisotropy energies and the search for magnets without rare-earth metals | Sakurai, Masahiro; Chelikowsky, James | We present a real-space pseudopotential formalism for calculating magnetocrystalline anisotropy energies within relativistic density-functional theory (DFT). | Session 79: Real-Space Methods for the Electronic Structure Problem |

1331 | Ab initio calculations of electron and nuclear spin interactions in molecules and solids using a mixed pseudopotential-all electron approach | Ghosh, Krishnendu; Ma, He; Gavini, Vikram; Galli, Giulia | We present results for the nitrogen vacancy in diamond and for divacancies in silicon carbide, including hyperfine and zero-field splitting tensors, and we show that the results of the mixed approach are in an excellent agreement with those of all-electron calculations for the full crystals. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1332 | Nonlocal Density Embedding Theory | Mi, Wenhui; Pavanello, Michele | Most importantly, we resolve the long standing problem of too attractive interaction energy curves typically resulting from the use of GGA NAKEs. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1333 | Modeling device-level semiconductors and their interfaces by orbital-free DFT | Shao, Xuecheng; Jiang, Kaili; Pavanello, Michele | We present an implementation of OFDFT entirely in Python providing some useful abstractions to deal with molecules and materials. | Session 79: Real-Space Methods for the Electronic Structure Problem |

1334 | Electric Fields, Reorientation, and Water at the Air-water Interface of Iron and other Salt Solutions | Allen, Heather | We report evidence of interfacial iron (III) speciation and other ions and their interfacial hydration effects. | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1335 | The structure and polarization of the water-graphene interface from molecular dynamics simulations and X-ray reflectivity experiments | Jimenez-Angeles, Felipe; Harmon, Katherine; Nguyen, Trung; Fenter, Paul; Olvera De La Cruz, Monica | Here we study the water structure and polarization next to uncharged graphene surfaces by means of molecular dynamics simulations and X-ray reflectivity experiments. | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1336 | Polarizable Potentials For Metals: The Density Readjusting Embedded Atom Method (DR-EAM) | Bhattarai, Hemanta; Gezelter, J.; Newman, Kathie | We present a modification of the embedded atom method (EAM) which allows for electronic polarization of the metal by treating the valence density around each atom as a fluctuating dynamical quantity. | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1337 | Orientational Dynamics of the Hydrogen-bonded OH of Interfacial Water | McGuire, John; Figge, Florian | We report on the orientational dynamics of the bonded OH (bOH) of interfacial water, i.e., the OH groups in which the H atom participates in a hydrogen bond (HB). | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1338 | Why are Water-Hydrophobe Interfaces Electrically Charged? | Nauruzbayeva, Jamilya; Sun, Zhonghao; Gallo Junior, Adair; Ibrahim, Mahmoud; Santamarina, J. Carlos; Mishra, Himanshu | Why are Water-Hydrophobe Interfaces Electrically Charged? | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1339 | Free Energy of Water Dissociation at the Water – TiO2 Interface from Ab Initio Deep Potential Molecular Dynamics | Selloni, Annabella | Free Energy of Water Dissociation at the Water – TiO2 Interface from Ab Initio Deep Potential Molecular Dynamics | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1340 | Laser-Assisted Dissolution of Geological Samples Submerged in Water: Evidence of Hydrothermal Processing | Durrant, Chad; Mariella, Raymond; Combitsis, Jordan; Weisz, David | We propose a mechanism, a hydrothermal surface interaction, by which this laser-assisted dissolution process occurs. | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1341 | Intrinsic pH of water/vapor interface revealed by ion-induced water alignment | Chiang, Kuo-Yang; Dalstein, Laetitia; Wen, Yu-Chieh | Here we utilize phase-sensitive sum-frequency vibrational spectroscopy to quantify the surface density of protons (or their hydronium form) at the intrinsic water/vapor interface, through inspecting the surface-field-induced alignment of water molecules in the electrical double layer of ions. | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1342 | The behavior of water confined between two hydrophobic surfaces with grafted polymeric segments studied using molecular simulations | Mehrani, Ramin; Sharma, Sumit | We have performed Indirect Umbrella Sampling (INDUS) molecular simulations to calculate the free energy barrier of evaporation of water confined between two hydrophobic surfaces grafted with polymeric segments. | Session 80: Water Dynamics in Different Environments: Experiment and Theory I. Interfacial Water |

1343 | Smart Sampling for Chemical Property Landscapes with BOSS | Todorovic, Milica | To accelerate and simplify structure determination in such heterogenous functional materials, we developed the Bayesian Optimization Structure Search (BOSS) approach [1]. | Session 81: Molecular Dynamics Ex Machina: Successes and Challenges |

1344 | Construction and simulation proofs of reliable high-dimensional neural network atomic potentials | Watanabe, Satoshi; Shimizu, Koji; Li, Wenwen; Ando, Yasunobu; Minamitani, Emi; Han, Seungwu | In this talk, we show our attempts to apply the HDNNP to several different topics, and discuss how to construct reliable HDNNP and verify the reliability through simulation proofs. | Session 81: Molecular Dynamics Ex Machina: Successes and Challenges |

1345 | Embedding physics in machine learning potentials | Csányi, Gábor; Bartok, Albert | In this talk, I will discuss machine learning potentials in a Bayesian framework, and how physical knowledge and intuition can be embedded in the Bayesian prior of the model. | Session 81: Molecular Dynamics Ex Machina: Successes and Challenges |

1346 | Automated training of machine learned potentials with Bayesian active learning | Vandermause, Jonathan; Xie, Yu; Sun, Lixin; Lim, Jin Soo; Torrisi, Steven; Batzner, Simon; Kolpak, Alexie; Kozinsky, Boris | We present an adaptive Bayesian inference method for automating the training of multi-element interatomic potentials using structures drawn “on the fly” from molecular dynamics simulations. | Session 81: Molecular Dynamics Ex Machina: Successes and Challenges |

1347 | Machine-learning interatomic potentials: a story about how a Big Data approach compensates for our incomplete understanding of interatomic interaction | Shapeev, Alexander | Namely, in the first part of my presentation I will give a brief introduction to machine-learning potentials and present some of their success stories. | Session 81: Molecular Dynamics Ex Machina: Successes and Challenges |

1348 | On the Dynamic Compression of Elements: Phase Transition Lowering in Dynamically-Compressed Silicon | McBride, Emma | Despite being the subject of numerous shock compression studies, the behavior of silicon under dynamic loading is vigorously debated [1-4]. | Session 82: Matter in Extreme Environments: Advanced Experiments |

1349 | Laser shock induced insulator-metal transition in quasi-one dimensional single-component radical | Hu, Yong; Ren, Shenqiang | Here we found the laser shock induced revisable insulator-metal transition in single-component radical, K-TCNQ[3], where the effect of antiferromagnetic spin ordering causes insulating behavior. | Session 82: Matter in Extreme Environments: Advanced Experiments |

1350 | Overview of High Pressure Collaborative Access Team (HPCAT) facility at the Advanced Photon Source at Argonne National Laboratory | Velisavljevic, Nenad; Somayazulu, Maddury | Goal of HPCAT is to develop and implement synchrotron-based x-ray techniques that are coupled with diamond anvil cell, portable large volume press, and other platforms for studying materials at extreme pressure-temperature conditions. | Session 82: Matter in Extreme Environments: Advanced Experiments |

1351 | Crystal Structure and Reflectivity of Laser Ramp-Compressed Sodium | Polsin, Danae; Gong, Xuchen; Crandall, Linda; Huff, Margaret; Boehly, Thomas; Collins, Gilbert; Rygg, James; Eggert, Jon; Jenei, Amy; Millot, Marius; McMahon, Malcolm | We show the highest-pressure solid x-ray diffraction and reflectivity data on Na to date. | Session 82: Matter in Extreme Environments: Advanced Experiments |

1352 | 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 at the SNS, including new developments in instrumentation and pressure devices. | Session 82: Matter in Extreme Environments: Advanced Experiments |

1353 | Magnetic Structure of the High-Pressure Phases of Holmium | Perreault, Christopher; Vohra, Yogesh; Moreira Dos Santos, Antonio; Molaison, Jamie | Magnetic Structure of the High-Pressure Phases of Holmium | Session 82: Matter in Extreme Environments: Advanced Experiments |

1354 | Lattice Dynamics of Highly Porous Materials | Ryder, Matthew | 6-8 Spectroscopic techniques such as inelastic neutron scattering (INS), in conjunction with DFT, are used to study the phonon mode dynamics, including those related to gate opening and breathing, 6 trampoline-like mechanisms and molecular rotors reminiscent of negative thermal expansion (NTE), 7,8 and buckling of 2D layers. | Session 82: Matter in Extreme Environments: Advanced Experiments |

1355 | Impact-induced chemistry and physics through high-energy ball milling | Dera, Przemyslaw | This presentation will also introduce a new project to develop more economical mechanochemical paths towards synthesis of the cubic phase of boron nitride. | Session 82: Matter in Extreme Environments: Advanced Experiments |

1356 | Understanding Matter Under Warm and Extremely Dense 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 83: Matter in Extreme Environments: Warm Dense Matter |

1357 | Ultrafast electron-ion coupled dynamics of iron nano-foil in warm dense matter (WDM) conditions studies by time resolved XANES and ab-initio simulations | fernandez, Amalia; Correa, Alfredo; Hamel, Sebastien; Prendergast, David; Pemmaraju, Sri Chaitanya Das; Heimann, Philip; Falcone, Roger; Eggert, Jon; Ping, Yuan; Ogitsu, Tadashi | In this presentation, we will discuss how a combination of time-resolved XANES experiment and ab-initio derived two-temperature model coupled with XANES simulation is used to study the spatiotemporal electron-ion relaxation behavior of nano-meter thin iron foil that is exposed to femto second laser pulse. | Session 83: Matter in Extreme Environments: Warm Dense Matter |

1358 | First-principles Stopping Power in Warm Dense Matter | Cangi, Attila; Baczewski, Andrew; Hansen, Stephanie | First-principles Stopping Power in Warm Dense Matter | Session 83: Matter in Extreme Environments: Warm Dense Matter |

1359 | Thermoelectric properties from time-dependent density functional theory | Welden, Alicia; Andrade, Xavier; Correa, Alfredo | The goal of this work is to develop computational methods to predict electrical and thermal transport properties from ab-initio quantum simulations. | Session 83: Matter in Extreme Environments: Warm Dense Matter |

1360 | Thermal gradient effect on the transport properties of helium and intrinsic defects in tungsten | Martinez Saez, Enrique; Maroudas, Dimitrios; Wirth, Brian | In this work, we use nonequilibrium molecular dynamics simulations to study the transport properties of He, vacancies, and SIAs in the presence of a thermal gradient in tungsten. | Session 83: Matter in Extreme Environments: Warm Dense Matter |

1361 | Electronic structure approach to compute Dark Matter-Electron scattering cross-sections in Direct Detection experiments | Zhen, Cheng; Essig, Rouven; Fernandez Serra, Marivi | In this talk we present the theoretical model to estimate the dark matter-electron scattering event rate using first principle methods. | Session 83: Matter in Extreme Environments: Warm Dense Matter |

1362 | Accurate Calculations of a Solid State Test Set with Quantum Monte Carlo Methods | Melton, Cody; Krogel, Jaron; Malone, Fionn; Morales, Miguel; Shulenburger, Luke | In this work, we use the recently developed correlation consistent effective core potentials and compare to previous calculations to quantify the size of the pseudopotential errors in DMC on the calculated structural properties. | Session 83: Matter in Extreme Environments: Warm Dense Matter |

1363 | Materials Informatics for Dark Matter Detection | Geilhufe, Richard; Olsthoorn, Bart; Ferella, Alfredo; Koski, Timo; Kahlhöfer, Felix; Conrad, Jan; Balatsky, Alexander | We propose the use of informatics tools to rapidly assay materials band structures to search for small gap semiconductors and semimetals, rather than focusing on a few preselected compounds. | Session 83: Matter in Extreme Environments: Warm Dense Matter |

1364 | Extreme Electric Fields in DFT | Ashton, Michael; Freysoldt, Christoph; Neugebauer, Joerg | Here we introduce a novel approach, which we term the Generalized Dipole Correction (GDC), that enables the direct study of ultra-high fields effecting bond-breaking and desorption at the level of single atoms using Density Functional Theory (DFT). | Session 83: Matter in Extreme Environments: Warm Dense Matter |

1365 | Interfacial water: from atmospheric ice nucleation to nano-confinement | Michaelides, Angelos | Recent work from our research group in which we are trying to understand the intimate molecular level details of water freezing will be discussed. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1366 | Atomic imaging of edge structure and growth of a two-dimensional hexagonal ice | Ma, Runze; Cao, Duanyun; Zhu, Chongqin; Tian, Ye; Peng, Jinbo; Guo, Jing; Chen, Ji; Li, Xin-Zheng; Francisco, Joseph; Zeng, Xiao; Xu, Limei; Wang, Enge; Jiang, Ying | Here we show that noncontact atomic force microscopy with a CO-terminated tip allows real-space imaging of the edge structures of a 2D bilayer of hexagonal ice grown on an Au(111) surface. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1367 | Simulating Energy Relaxation in Pump–Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids | Dettori, Riccardo; Ceriotti, Michele; Hunger, Johannes; Colombo, Luciano; Donadio, Davide | We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump-probe spectroscopy. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1368 | Complete Lattice Vibration Dispersion Curves (36 Branches) for the Frozen (T=0K) Bernal-Fowler Hexagonal Close Packed Crystalline Ice with Four Water Molecules in One Primitive Unit Cell Containing 8 Protons and 4 Oxygen Nuclei | Jie, Bin; Jie, Cindy Tianhui; Sah, Chih-Tang | This talk gives the computed 36 branches of dispersion curves of Ice Ih at 0K, using six prime force constants, four values of which from isolated water molecule, further proving the connection of water’s crystalline solid phase and single molecule gas phase, by our 2013 melted-ice lattice model for the liquid phase of water. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1369 | Probing interfacial water by H-sensitive and non-invasive scanning probe microscopy | Jiang, Ying | In order to overcome these two grand challenges, we have developed a new-generation SPM based on a qPlus sensor, which is sensitive to H and non-invasive to water structure [1]. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1370 | Computed Lattice Vibration Frequency Spectra Explain the Abnormally High Electrical Mobilities of Positive and Negative Ions in Pure Liquid Water Using the Vibrational Force Constants of Oxygen and Hydrogen (Proton) Nuclei in its Solid and Gas Phases. | Sah, Chih-Tang; Jie, Cindy Tianhui; Jie, Bin | Our 2013 melted ice model extends the 1933 Bernal-Fowler Hexagonal Close Packed Ice crystal model to pure liquid water (0-100C). | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1371 | Nanoindentation of Ice Ih – Atomistic simulations | Santos-Flórez, Pedro; Ruestes, Carlos; De Koning, Maurice | Using molecular dynamics simulations we study the mechanical response of ice Ih through nanoindentation tests perpendicular to the basal plane. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1372 | Sum Frequency Generation Spectroscopy of Ice/Air and Water/Air Interfaces from Ab Initio Deep Potential Molecular Dynamics | Andrade, Marcos; Zhang, Linfeng; Selloni, Annabella; Car, Roberto | We here overcome this difficulty using Deep Neural Networks (DNN) to represent the ab initio potential energy surface. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1373 | How crystals form: a theory of nucleation pathways. | Lutsko, James | Classical Density Functional theory is combined with fluctuating hydrodynamics to describe nucleation in general and crystallization in particular. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1374 | Surface and bulk contributions to sum-frequency vibrational spectroscopy of single crystalline ice | Xiaofan, Xu; Shen, Yuen-Ron; Tian, Chuanshan | We study the bulk and surface contributions to the sum-frequency vibrational spectroscopy (SFVS) of ice I h(0001) interfaces in the bonded OH stretching band at 223K. | Session 84: Water Dynamics in Different Environments: Experiment and Theory II. Ice |

1375 | Quantum Phase Transitions Go Dynamical | Gurarie, Victor | Quantum Phase Transitions Go Dynamical | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1376 | Information measures for local quantum phase transitions: Lattice bosons in a one-dimensional harmonic trap | Zhang, Yicheng; Vidmar, Lev; Rigol, Marcos | We study ground-state quantum entanglement in the 1D Bose-Hubbard model in the presence of a harmonic trap. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1377 | Low-energy physics in the critical phase of the bilinear-biquadratic spin-1 chain | Binder, Moritz; Barthel, Thomas | We use an efficient density matrix renormalization group (DMRG) algorithm to compute precise dynamic structure factors for the bilinear-biquadratic spin-1 chain with Hamiltonian H = Σ i [cos θ (Si * Si+1) + sin θ (Si * Si+1)2]. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1378 | Entanglement decomposition for the simulation of quantum many-body dynamics | Barthel, Thomas | I will show how this problem can be addressed through entanglement decomposition. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1379 | Energy resolved many-body localization emulated with a superconducting quantum processor | Cheng, Chen; Guo, Qiujiang; Sun, Zhenghang; Mondaini, Rubem; Fan, Heng; Wang, Haohua | In this work, taking advantages of the large degree of tunability of the latter platform and using up to 19 qubits, we report on an energy resolved MBL transition. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1380 | Exact two-spinon contribution to the longitudinal dynamical structure factor of the anisotropic XXZ model with comparison to DMRG simulations | Weichselbaum, Andreas; Zaliznyak, Igor; Castillo, Isaac; Caux, Jean-Sébastien | Exact two-spinon contribution to the longitudinal dynamical structure factor of the anisotropic XXZ model with comparison to DMRG simulations | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1381 | Nonequilibrium steady state of quantum impurities: A numerically-exact tensor-network approach | Lotem, Matan; Schwarz, Frauke; Weichselbaum, Andreas; Von Delft, Jan; Goldstein, Moshe | In order to study such systems, we employ a novel approach where the impurity is coupled to a finite number of lead levels, which in turn are incoherently coupled to baths, resulting in a Lindblad master equation for the density operator of an effective 1D system describing the impurity and the finite leads. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1382 | Anomalous transport and hydrodynamics in 1D quantum systems | Vasseur, Romain; Agrawal, Utkarsh; Gopalakrishnan, Sarang; Ware, Brayden | In this talk, I will explain how anomalous transport can emerge in one-dimensional quantum systems at finite temperature, due to hierarchies of quasiparticle excitations. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1383 | Universal scrambling in gapless quantum spin chains | Nakamura, Shunsuke; Iyoda, Eiki; Deguchi, Tetsuo; Sagawa, Takahiro | In this study, we focus on the one-dimensional spin-1/2 antiferromagnetic XXZ model and investigate the relationship between scrambling and the scale invariance. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1384 | Asymmetry in Forward/Backward Transition Times in Multi-Particle System with Interactions | Shin, Jaeoh; Kolomeisky, Anatoly | We developed a fully analytical theoretical analysis that can describe the observed results. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1385 | Entanglement and matrix elements of observables in interacting integrable systems | LeBlond, Tyler; Mallayya, Krishnanand; Vidmar, Lev; Rigol, Marcos | We study the bipartite von Neumann entanglement entropy and matrix elements of local operators in the eigenstates of an interacting integrable Hamiltonian (the spin-1/2 XXZ chain), and contrast their behavior with that of quantum chaotic systems. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1386 | Nonequilibrium dynamics of static electron-phonon models from Monte Carlo simulations | Weber, Manuel; Freericks, James | In this talk, we present an exact Monte Carlo method to simulate the nonequilibrium dynamics of electron-phonon models in the adiabatic limit of zero phonon frequency. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1387 | Heating rates in periodically driven strongly interacting quantum many-body systems | Mallayya, Krishnanand; Rigol, Marcos | We study heating rates in strongly interacting quantum lattice systems in the thermodynamic limit. | Session 85: Precision many-body physics: Dynamics of 1D quantum systems |

1388 | The Case for Octupolar Order in Cubic 5d2 Double Perovskites | Gaulin, Bruce | Our neutron powder diffraction measurements place an upper limit on any possible ordered dipole moment of ~ 0.1 μ B. To understand these results, we introduce a model for orbital repulsion between the two 5d electrons in Os 6+ in these materials. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1389 | Octupolar order in d-orbital Mott insulators. | Paramekanti, Arun; Maharaj, Dalini; Gaulin, Bruce | We discuss the quantum magnetism of $J=2$ ions which can be realized in spin-orbit coupled oxides with $5d^2$ transition metal ions. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1390 | Neutron scattering study of magnetic excitation in spinel structure spin-orbital coupling compound CuGa2O4 | Xu, Zhijun; Xu, Guangyong; Sapkota, Aashish; qiu, yimin; Gu, Genda; Tranquada, John | We report neutron scattering measurements on a single crystal CuGa2O4 sample. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1391 | d-Orbital Occupancy Systematics of 4d/5d Row Transition Metal Oxides 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 the various 4d row and 5d row TM oxides in order to investigate the systematics of the d-orbital occupancy and the XANES white line features for t 2g and e g symmetry orbitals. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1392 | From multipolar to spin-lattice disordered states in Mott insulators | Jackeli, George | We theoretically explore how in the Mott insulating compounds the spin-orbit coupling could give rise to unusual disordered (glass or liquid) states of spin-orbital or spin-lattice degrees of freedom depending on the local d-electron counting. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1393 | Observation of Spin Glassy Behavior in Sr3(Ru0.64Mn0.36)2O7 | Nepal, Roshan; Xing, Lingyi; Jin, Rongying | We report the magnetic properties of 36% Mn doped single-crystalline Sr 3(Ru 1-xMn x) 2O 7 (x = 0.36). | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1394 | A muSR study of current-induced destruction of order in Ca2RuO4 | Nugent, Matthew; Luke, Graeme; Beare, James; Braden, Markus; Jenni, Kevin; Sharma, Sudarshan; Rutherford, Megan; Sheng, Qi | Past work has shown that Ca 2RuO 4 is a Mott insulator, but can be switched to a semimetallic state with the application of a reasonable amount of current. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1395 | Electronic and magnetic properties in barium iridium oxides | Chen, Xiang; Yuan, Dongsheng; Bourret-Courchesne, Edith; Birgeneau, Robert | Here we introduce detailed experimental studies on those spin chain barium iridium oxides, which might be another intriguing system for engineering unusual electronic and magnetic ground states. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1396 | First-Principles Calculations of the atomic and magnetic structure of perovskite oxides SrMoO3, PbMoO3 and LaMoO3 | Lee-Hand, Jeremy; Dreyer, Cyrus | We use first-principles calculations based on density-functional theory (DFT) plus Hubbard U to investigate the family of perovskite molybdenates: SrMoO 3, PbMoO 3, and LaMoO 3 in order to determine their ground-state atomic and magnetic structures. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1397 | Random singlet state in the spin liquid candidate Ba5CuIr3O12 | Gorbunov, Denis; Volkov, Pavel; Won, Choong-Jae; Kim, Jaewook; Ye, Mai; Kim, Heung-Sik; Pixley, Jed; Cheong, Sang-Wook; Blumberg, Girsh | We study the thermodynamic and high magnetic field properties of the magnetic insulator Ba 5CuIr 3O 12, a QSL candidate showing no magnetic order down to 2 K. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1398 | Valence bond solids and hidden order phases in a pyrochlore U(1) quantum spin liquid | Yang, Hyeok-Jun; Lee, SungBin | Here, we study the pyrochlore XXZ model with farther and competing exchange interactions. | Session 86: Multipolar order and strongly spin-orbit coupled oxides |

1399 | Topological Regions in a ‘Map of Materials Properties’ of Two-dimensional Materials(*) | Scheffler, Matthias | We performed extensive density-functional theory calculations of the geometries, band structures, and Z2 topological invariants of 2D honeycomb materials. | Session 87: Predictive Discoveries of Novel Two-Dimensional (2D) Materials Through Complementary High-Throughput Approaches |

1400 | Novel two-dimensional materials from high-throughput computational exfoliation | Mounet, Nicolas; Gibertini, Marco; Schwaller, Philippe; Campi, Davide; Merkys, Andrius; Marrazzo, Antimo; Sohier, Thibault; Castelli, Ivano; Cepellotti, Andrea; Pizzi, Giovanni; Marzari, Nicola | We have performed an extensive high-throughput screening of known inorganic materials, to identify those that could be exfoliated into novel two-dimensional monolayers [1]. | Session 87: Predictive Discoveries of Novel Two-Dimensional (2D) Materials Through Complementary High-Throughput Approaches |

1401 | Traditional & Exotic Semiconductors in the Two-Dimensional Limit | Zhang, Shengbai | Traditional & Exotic Semiconductors in the Two-Dimensional Limit | Session 87: Predictive Discoveries of Novel Two-Dimensional (2D) Materials Through Complementary High-Throughput Approaches |

1402 | Opto-electronic excitations of 2D materials: Unraveling similarities through fingerprints(*) | Draxl, Claudia | Analysis based on many-body approaches provide us insight into their intriguing features. | |

1403 | Epitaxial tellurene, phosphorene and MoTe2 derivatives: from theoretical prediction to experimental observations | XIE, MAOHAI | Epitaxial tellurene, phosphorene and MoTe2 derivatives: from theoretical prediction to experimental observations | |

1404 | T-linear resistivity and spectroscopy of hot metals and cold atoms: DMFT, SYK and beyond | Georges, Antoine | I will emphasize some commonalities between these approaches, and assess what is established at this point and which questions are still open. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1405 | SYK non-Fermi-liquid solution of the Hubbard model | Kim, Aaram; Werner, Philipp; Kozik, Evgeny | In the atomic (zero-hopping) limit, the solution corresponds to the unphysical branch of the Luttinger-Ward functional, for which the SYK model is the exact solution at the second order. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1406 | Variational Schrieffer-Wolff Transformations for Quantum Many-body Dynamics | Wurtz, Jonathan; Claeys, Pieter; Polkovnikov, Anatoli | Building on recent results for adiabatic gauge potentials, we propose a variational approach for computing the generator of Schrieffer-Wolff transformations, and demonstrate its accuracy in spin chains and fermionic systems. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1407 | Investigating non-integrable quantum many-body systems with sub-exponential computational effort | Hosur, Pavan | In this talk, an algorithm will be presented that enables quantitative predictions based on the ETH. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1408 | 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 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1409 | A generic quantum Monte Carlo approach for electronic correlations in out-of-equilibrium systems. | Bertrand, Corentin; Florens, Serge; Parcollet, Olivier; Waintal, Xavier | We propose a systematic approach to the non-equilibrium dynamics of strongly interacting many-body quantum systems, building upon the standard perturbative expansion in the Coulomb interaction. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1410 | Dynamic Behavior of Strongly Coupled Quantum Dots | Dumitrescu, Philipp; Maček, Marjan; Bertrand, Corentin; Waintal, Xavier; Parcollet, Olivier | We study a system of strongly correlated quantum dots, using a recently developed diagrammatic quantum Monte Carlo approach. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1411 | 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 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1412 | Reconstructing Nonequilibrium Regimes of Quantum Many-Body Systems from the Analytical Structure of Perturbative Expansions | Bertrand, Corentin; Florens, Serge; Parcollet, Olivier; Waintal, Xavier | We present a systematic approach to the nonequilibrium dynamics of strongly interacting many-body quantum systems, building upon the standard perturbative expansion in the Coulomb interaction. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1413 | Time-symmetric stochastic action in curved phase-space | Drummond, Peter; Reid, Margaret; Joseph, Ria | Of more fundamental significance is that it provides an ontological model of reality [2] in cosmological models, and allows an interpretation of objective measurement without wave-function collapse. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1414 | Bounding the finite-size error for simulations of quantum many-body systems | Wang, Zhiyuan; Hazzard, Kaden; Feig, Michael | In this talk I present rigorous upper bounds on finite size error of local observables measured in gapped ground states of locally-interacting systems, as well as in real time quench dynamics simulations initiated from a product state. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1415 | Thermofield theory for finite-temperature many-body physics | Harsha, Gaurav; Henderson, Thomas; Scuseria, Gustavo | In this talk, I will present our recently developed framework (arXiv:1901.06753 and 1907.11286) which shows how the thermofield theory can be utilized to construct finite-temperature generalizations of ground-state wave function methods. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1416 | Analytical continuation of transport functions with deep neural networks | Verret, Simon; Nourafkan, Reza; Desrosiers, Samuel; Tremblay, Andre-Marie | In this work, we extend the use of deep neural networks to the case of the longitudinal conductivity, in particular the DC-conductivity. | Session 88: Precision Many-Body Physics: Dynamics and Finite Temperature Properties |

1417 | Enhanced deep water acoustic range estimation based on ocean General Circulation Models | Weichman, Peter | I will describe efforts to test the limits of currently available GCM data to accurately estimate absolute range based on data collected during the PhilSea10 experiment using 510 km source-receiver separation. | Session 89: Sensing, Interactions, and Fundamental Limits |

1418 | Physics-based Inverse Design of Elastic Rods with Deep Neural Network | Qin, Longhui; Huang, Weicheng; Khalid Jawed, Mohammad | We overcome this issue by decomposing a large rod into a series of smaller parts; the solution involving the smaller parts are stored in DNNs. | Session 89: Sensing, Interactions, and Fundamental Limits |

1419 | Synthesizing arbitrary lattice models using a single degenerate cavity | Zhou, Zhengwei; Wang, Su; Zhou, Xiang-Fa; Guo, Guang-Can; Pu, Han | We propose a general method to simulate arbitrary lattice models by manipulating optical synthetic dimension in a single degenerate main cavity. | Session 89: Sensing, Interactions, and Fundamental Limits |

1420 | The effect of mass fluctuations on Dirac materials sensors for dark matter | Olsthoorn, Bart; Balatsky, Alexander | We study the effect of disorder through a discrete and continuous random mass-term, which both lead to tails (e.g. Lifshitz tails) in the density of states. | Session 89: Sensing, Interactions, and Fundamental Limits |

1421 | Magnetic proximity and nonreciprocal current switching in a monolayer WTe2 helical edge | Zhao, Wenjin; Fei, Zaiyao; Song, Tiancheng; Choi, Han Kyou; Palomaki, Tauno; Sun, Bosong; Malinowski, Paul; McGuire, Michael; Chu, Jiun-Haw; Xu, Xiaodong; Cobden, David | We find that the edge conductance is sensitive to the magnetization state of the CrI 3, and the coupling can be understood in terms of an exchange field from the nearest and next-nearest CrI 3 layers that produces a gap in the helical edge state. | Session 89: Sensing, Interactions, and Fundamental Limits |

1422 | Far-field thermal radiation at the optical topological transition | Debnath, Sanjay; Narimanov, Evgenii | In this work, we show that the unique evolution of this transition leads to a characteristic signature in the far-zone thermal emission. | Session 89: Sensing, Interactions, and Fundamental Limits |

1423 | A bizarre state of confined He-3 | Dolmatov, Valeriy | Here, we focus on a He-3 atom whose 1s 2 shell is known to undergo a tiny hyperfine spin-splitting: 1s 2 →1s↑1s↓. | Session 89: Sensing, Interactions, and Fundamental Limits |

1424 | Benchmark calculations of the doublet S-states of the singly charged carbon ion | Bubin, Sergiy; Hornyak, Istvan; Adamowicz, Ludwik | We report acurate variational calculations of the five lowest doublet S-states of the C + ion. | Session 89: Sensing, Interactions, and Fundamental Limits |

1425 | Compact tunable plasma muon accelerator for ultrashort micron-scale muon pair beams | Sahai, Aakash; Shiltsev, Vladimir; Tajima, Toshiki | Experimentally accessible schemes of compact plasma muon acceleration are introduced and modeled using a novel technique of controlled post-processing of cascade showers. | Session 89: Sensing, Interactions, and Fundamental Limits |

1426 | Reinforcement Learning and the Cost of Observation | Coles, Rory; Bellinger, Colin; Tamblyn, Isaac | In this work, we show how an agent can build an internal hypothesis of its environment, using experience from past measurements, that it can then act on. | Session 89: Sensing, Interactions, and Fundamental Limits |

1427 | A modified reference approach implemented in Python (MRAIP) to obtain CO2 emissions in any region | Aboh, Hycienth; Akpojotor, Godfrey; Ofomola, Merrious | In the study here, we develop a modified reference approach implemented in Python (MRAIP) to obtain the CO 2 emissions in any location such as a country, region, state or town once its apparent consumptions can be determined. | Session 89: Sensing, Interactions, and Fundamental Limits |

1428 | Quantum-mechanical van der Waals Interactions from Atoms to Asteroids | Tkatchenko, Alexandre | I will review the substantial progress in our understanding of everpresent quantum vdW forces at the atomic, nano, and mesoscopic scales achieved during the last two decades. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1429 | Dispersion-corrected MP2 for improved descriptions of inter- and intramolecular interactions in organic molecular crystals | Beran, Gregory | A dispersion-corrected MP2 model, MP2D, will be presented which provides more accurate descriptions of non-covalent interactions in these challenging polymorphic crystals. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1430 | Van der Waals Attraction and Pauli Repulsion: Learning New Tricks from an Old Dog | Vaccarelli, Ornella; Fedorov, Dmitry; Tkatchenko, Alexandre | Here, we present a coarse-grained approach for evaluating the exchange energy based on the multipole expansion of the Coulomb interaction. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1431 | Characterization of van der Waals Interactions with Energy Decomposition Analysis | Egan, Colin; Paesani, Francesco; Chan, ChingLin; Figueroa, Joshua | Van der Waals (vdW) interactions are ubiquitous in nature, and represent important contributions to the structure, stability, and function of many chemical systems. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1432 | Introducing vdW-DF3 — an accurate van der Waals Density Functional | Chakraborty, Debajit; Berland, Kristian; Thonhauser, Timo | Building on this development, we introduce a reformulation that results in significantly higher accuracy for several different classes of systems, in particular for separations beyond the binding distance. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1433 | Experimental determination of van der Waals forces between two-dimensional materials in air and water | Gordiichuk, Pavlo | In this work, we describe a strategy which enables rapid and high-throughput determination of the forces between 2D materials (both in air and in liquids) using atomic force spectroscopy. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1434 | 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 demonstrating that the mere presence of a pore leads to markedly different vdW scaling across non-asymptotic distances, with certain relative pore sizes yielding effective power laws ranging from simple monotonic decay to the formation of minima, extended plateaus, and even maxima. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1435 | Ultra Long-Range Interactions in the Delamination of Atomically-Thin Layers from Substrates | Hauseux, Paul; Bordas, Stéphane; Tkatchenko, Alexandre | Here we develop an analytical and numerical variational approach that combines continuum mechanics and elasticity with quantum many-body treatment of van der Waals dispersion interactions between two extended objects. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1436 | Hidden by graphene: effective screening of interface van der Waals interactions via monolayer coating | Ambrosetti, Alberto; Silvestrelli, Pier Luigi | By quantum many-body analysis and ab-initio Density Functional Theory, here we provide theoretical rationalization of the observed G vdW screening on weakly interacting substrates: despite single atom thickness, the strong non-locality of G density response ensures large compensation between standard attractive vdW terms and many-body repulsive contributions, enabling effective vdW opacity over a broad range of distances. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1437 | The Role of Correlation Effects in Non-Valence Anions | Jordan, Kenneth; Upadhyay, Shiv; Kairalapova, Arailym | In my talk, ab initio and model Hamiltonian approaches for characterizing correlation effects in dipole-bound and NVCB anions will be analyzed. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1438 | Attracting Opposites: Promiscuous Ion-π Binding in the DNA Nucleobases | Ernst, Brian; Lao, Ka Un; Sullivan, Andrew; Distasio, Robert | In this work, we perform a detailed theoretical case study of ion-π interactions in the DNA/RNA nucleobases by first demonstrating that these π-systems are promiscuous ion-π binders with the versatility to bind both cations (Li +/Na +) and anions (F -/Cl -). | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1439 | NENCI-2020: A Large Benchmark Non-Equilibrium Non-Covalent Interaction Database with Emphasis on the Repulsive Wall | 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 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1440 | Ab initio evaluation of complexation energies for cyclodextrin–drug inclusion complexes | Oqmhula, Kenji; Hongo, Kenta; Maezono, Ryo; Ichibha, Tom | We modeled these systems as follows: (1) DFT geometry optimization of individual guest and hosts, (2) their docking conformation search based on genetic algorithm with semi-empirical simulations, and (3) DFT geometry optimization of the docking system. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1441 | Many-body dispersion effects and plasmonic correlations in the catalytic synchronization of a DNA-enzyme complex | Gori, Matteo; Stoehr, Martin; Tkatchenko, Alexandre; Kurian, Philip | Our analysis of Many-Body Dispersion (MBD) effects in the catalytic behavior of EcoRI, a sequence-specific DNA-targeting enzyme used widely in genomic science, offers clues for more refined investigations of the collective electron fluctuations (plasmon) in complex (bio)molecular systems [Chem. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1442 | Inversion Symmetry Breaking Probed by X-ray Absorption Spectroscopy in H-bonded Organic Ferroelectric Crystal | Tang, Fujie; Jiang, Xuanyuan; Ko, Hsin-Yu; Xu, Jianhang; Topsakal, Mehmet; Hao, Guanhua; N’Diaye, Alpha; Dowben, Peter; Lu, Deyu; Xu, Xiaoshan; Wu, Xifan | Our analysis shows that a satellite peak in the pre-edge will emerge at higher excitation energy which serves as a clear signature of ferroelectricity in the material. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1443 | van der Waals Phonons in Molecular Crystals | Khazaei, Somayeh; Tkatchenko, Alexandre | We discuss a way to categorize vibrational modes in the THz range and show that these vibrations are crucial to achieve a better understanding of molecular materials. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1444 | First-principles studies of small molecule absorption kinetics in diamine-appended metal-organic frameworks | Smith, Alex; Neaton, Jeffrey | We focus on the role that SO2, a component of flue gas, plays in degrading MOF CO2 adsorption through studying SO2 binding energies and how SO2 disrupts the kinetics of CO2 adsorption. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1445 | 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 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1446 | Reproducibility of Molecular Adsorption Potential Energy Surfaces | Hörmann, Lukas; Jeindl, Andreas; Hofmann, Oliver T. | To explore how robust the PES is in relation to the choice of method, we present a benchmark of common local, semi-local and non-local functionals in combination with various vdW corrections for perylenetetracarboxylic dianhydride (PTCDA) on Ag(111), one of the most frequently studied system. | Session 90: Van Der Waals Interactions in Molecules, Materials, and Complex Environments |

1447 | Thermodynamics of Open Chemical Reaction Networks: Theory and Applications | Esposito, Massimiliano | After formulating a nonequilibrium thermodynamics for open chemical reaction networks, the theory will be applied to assess the thermodynamics performance of a dissipative self-assembly scheme. | Session 91: Thermodynamics of Biological and Artificial Computation |

1448 | Universal thermodynamic bounds on nonequilibrium response with biochemical applications | Owen, Jeremy; Gingrich, Todd; Horowitz, Jordan | In this spirit, we derive a collection of equalities and inequalities valid arbitrarily far from equilibrium that constrain the response of nonequilibrium steady states in terms of the strength of nonequilibrium driving. | Session 91: Thermodynamics of Biological and Artificial Computation |

1449 | Trade-Offs between Error, Speed, Noise and Energy Dissipation in Biological Processes with Proofreading | Mallory, Joel; Kolomeisky, Anatoly; Igoshin, Oleg | We developed a quantitative method to rank the importance of the properties. | Session 91: Thermodynamics of Biological and Artificial Computation |

1450 | Observation of Stochastic Resonance in Transport of the DNA between Entropic Traps | Lame, Shayan | We describe a nanofluidic system in which stochastic resonance (SR) could be observed in the motion of single DNA molecules. | Session 91: Thermodynamics of Biological and Artificial Computation |

1451 | Over-damped Brownian dynamics in piecewise-defined energy landscapes | Yong, Ee Hou; Gray, Thomas | We study the over-damped Brownian dynamics of particles moving in piecewise-defined potential energy landscapes U(x), where the height Q of each section is obtained from the exponential distribution p(Q) = aβ exp(−aβQ), where β is the reciprocal thermal energy, and a > 0. | Session 91: Thermodynamics of Biological and Artificial Computation |

1452 | An Energy-Accuracy Tradeoff for Nonequilibrium Receptors | Harvey, Sarah; Lahiri, Subhaneil; Ganguli, Surya | Here we discuss two novel analytical bounds on signal estimation uncertainty in different limits of the observability of the sensing system. | Session 91: Thermodynamics of Biological and Artificial Computation |

1453 | Functional Thermodynamics for Arbitrary Mawellian Ratchets | Jurgens, Alexandra; Crutchfield, James | To solve the problems these pose, we adapt recent results from dynamical systems theory to efficiently and accurately calculate the entropy rates and the rate of statistical complexity divergence of general hidden Markov chains. | Session 91: Thermodynamics of Biological and Artificial Computation |

1454 | Trajectory-Class Fluctuation Theorems: Work Decomposition in Metastable Information Processing | Wimsatt, Greg; Saira, Olli; Boyd, Alec; Matheny, Matthew; Han, Siyuan; Roukes, Michael; Crutchfield, James | Trajectory-Class Fluctuation Theorems: Work Decomposition in Metastable Information Processing | Session 91: Thermodynamics of Biological and Artificial Computation |

1455 | Quantifying scale-dependent irreversibility using persistent homology | Perez, Leron; Husain, Kabir; Chowdhury, Samir; Schweinhart, Benjamin; Galstyan, Vahe; Mehta, Pankaj; Fakhri, Nikta; Murugan, Arvind | Here, we generalize persistence homology, a scale-dependent topological characterization method, to quantify irreversibility on different scales. | Session 91: Thermodynamics of Biological and Artificial Computation |

1456 | The Incredible Secret Electronic Life of Proteins | Lindsay, Stuart | 2 We find that nS conductances over distances of many nm are common. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1457 | Time-resolved Infrared Structural Biology of Proteins: Bringing New Light to Protein Structural Dynamics and Function | Xie, Aihua | In my talk, I will discuss important challenges we are facing in protein structural biology, and how to overcome some of these challenges using time-resolved infrared structural biology of proteins. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1458 | Domain Swapping in Crystallin Proteins Can Drive Early Stages of Cataract Formation | Patluri, Govardhan | Using molecular dynamics simulations and coarse-grained protein model of human γC and γD Crys, we identified the aggregation prone misfolded states present in the unfolding pathways of these proteins. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1459 | Evaluating molecular simulations of protein dynamics using novel experimental data | McGough, Lauren; Kim, Justin; Klyshko, Eugene; Ranganathan, Rama; Rauscher, Sarah | We present a comparative analysis between MD and experiment using data from X-ray diffraction studies reporting electric field-stimulated excited state motions. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1460 | Effects of artificial mutations on topological features of proteins | Negami, Haru | In this research we investigated the topological features of artificial proteins and showed the topological traits of mutants which have a drug resisitant to antibiotics. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1461 | Using Molecular Dynamics to Improve Molecular Docking | Morris, Connor; Della Corte, Dennis | We have been developing an improved method of protein-ligand docking. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1462 | Marburg VP24 Protein K-loop Cysteine Interactions with the Human Keap1 Protein | Bhattarai, Nisha; Gerstman, Bernard; Chapagain, Prem | In this work, we investigate the molecular level details of the interactions between Marburg and Ebola VP24 proteins and Keap1 using molecular dynamics simulation. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1463 | Anomalous kinetics on low-fouling surfaces | Krapf, Diego; Hedayati, Mohammadhasan; Kipper, Matt | This work reveals a mechanistic origin for anomalous adsorption/desorption kinetics that can be employed to define design principles for non-fouling surfaces and to predict their performance. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1464 | Single polypeptide antibody functionalized electrochemical probe development for enterovirus detection | Lu, Yi-Xiang; Chang, Chia-Yu; Fan, Wen-Bin; Yang, Jyh-Yuan; Chang, Chia-Ching | We have developed a single polypeptide antibody for enterovirus 71 detection. | Session 92: Physics of Proteins: Progress on Structure-Function Relationships |

1465 | Addressing electrified water-metal interfaces with Non-Equilibrium Green’s Functions | Ordejon, Pablo | The TranSIESTA method and code [1,2] were developed within the SIESTA project [3] to study problems involving steady-state non-equilibrium problems in nanoscale costrictions, where an external electric bias is applied between the two sides of the constriction, establishing a steady electric current. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1466 | First principles simulations of electrified silicon/water interfaces | Ye, Zifan; Tian, Bozhi; Galli, Giulia | Here we report a study of electrified Si/water interfaces aimed at understanding charge transfer mechanisms between the solid and the liquid, and their influence in determining the performance of optoelectronic devices. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1467 | Ion Pairing in Liquid Water: An Ab Initio Study | Wills, Alec; Fernandez Serra, Marivi | Here we present a detailed study of NaCl solvation properties in the dilute limit. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1468 | Integrating First-Principles Simulations with Electrochemical Experiments: Towards a Realistic Description of Aqueous Interfaces | Pham, Tuan Anh; Zhan, Cheng; Wood, Brandon; Ogitsu, Tadashi | In this talk, we will discuss how first-principles simulations can be integrated with in-situ experiments to understand physicochemical properties of several representative electrochemical systems. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1469 | Stability and reactivity at solid/liquid interfaces studied by ab initio calculations | Todorova, Mira; Yoo, Su-Hyun; Surendralal, Sudarsan; Neugebauer, Joerg | We discuss how by using DFT calculations for polar ZnO(0001) surfaces Pourbaix diagrams can be constructed. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1470 | First-principles study of the hydrogen-bonding network in water at the biased electrode interface | Lee, Juho; Kim, Yong-Hoon | In this presentation, carrying out first-principles non-equilibrium electronic structure calculation within the multi-space constrained-search density functional theory (MS-DFT) formalism we have recently developed, we study the bias-dependent structural and electronic properties of the hydrogen-bonding network of water molecules at the gold electrode interface. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1471 | Voltage-Dependent Cluster Expansions for Modeling Catalytic Electrochemical Interfaces in Solution Environments | Goff, James; Dabo, Ismaila; Sinnott, Susan | We use this method to model energetics of solid-solution interfaces in electrochemical systems. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1472 | Multiscale modeling of solvation effects in the Oxygen Evolution Reaction on TiO2 | Bursi, Luca; Karmodak, Naiwrit; Andreussi, Oliviero | To this aim, we exploit state-of-the-art implicit solvation schemes for condensed matter simulations, as implemented in the Environ plugin[http://www.quantum-environ.org] for Quantum ESPRESSO[http://www.quantum-espresso.org]. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1473 | Ionic Structure in Dense Electrolytes Confined by Interfaces | Anousheh, Nasim; Jadhao, Vikram | Motivated by these experiments, we use molecular dynamics simulations to extract the ionic structure in aqueous electrolytes confined by two interfaces. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1474 | The Electrokinetic Transport of Multivalent Electrolytes: The Effect of Charge Inversion | Rojano, Andres; Walther, Jens; Zambrano, Harvey | We find that the nanoconfined electrolytes can be modeled as two immiscible fluids with different transport properties with the shear plane as dividing surface. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1475 | 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 93: Modeling the electrochemical interface and aqueous solutions |

1476 | The nanoscopic structure of Pt-water electrified interface under applied potential | Cucinotta, Clotilde | In this talk I will introduce some issues connected with the simulation of electrified interfaces at the nanoscale focusing in particular on modelling the effect of an applied potential to an electrochemical cell. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1477 | Probing electrochemical processes at surfaces and interfaces by a combination of ab-initio simulations and in-situ characterizations | Zhang, Xueqiang; Pham, Tuan Anh; Wood, Brandon; Prendergast, David; Ptasinska, Sylwia; Ogitsu, Tadashi | We will show the examples based on oxidation of III-V semiconductor surfaces induced by water and oxygen. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1478 | Activating 2D materials for hydrogen evolution reaction (HER) by electron doping | Karmodak, Naiwrit; Andreussi, Oliviero | In this presentation, we show an electron doping pathway to enhance the electro-catalytic efficiency of two-dimensional material surfaces towards HER. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1479 | Probing Pseudocapacitive response of MXene electrodes for energy storage from first principles | Marques dos Santos Vieira, Francisco; Okada, Yasuaki; Keilbart, Nathan; Goff, James; Shiratsuyu, Kosuke; Dabo, Ismaila | We perform voltage-dependent cluster expansions to study reversible lithium-ion adsorption in realistic environments. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1480 | Understanding water/silicon carbide interfaces using first principle simulations | Savazzi, Filippo; Cicero, Giancarlo; Govoni, Marco; Galli, Giulia | Here we consider a bio-compatible material, SiC, of interest for biosensing and electrochemistry applications. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1481 | Continuum models to handle electrolyte solutions effects in first-principles simulations of materials | Andreussi, Oliviero | Here we will present some of our recently proposed approaches to overcome these limitations, in particular focusing on a hierarchy of methods to describe the electrochemical diffuse layer. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1482 | Engineering Trimetallic Core-shell Nanoclusters for CO2 Electro-reduction at Low Overpotentials | Ahmad, Rafia | Storing energy in chemical bonds and finding an electrochemical catalyst to reduce CO 2 to hydrocarbon fuels such as CH 4 would provide an ideal solution for discontinuous renewable energy sources. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1483 | Adsorption of small gas molecules on a single Pt atom supported by pristine graphene: diffusion Monte Carlo study | Ahn, Jeonghwan; Hong, Iue gyun; Shin, Hyeondeok; Benali, Anouar; Kwon, Yongkyung | We have used diffusion Monte Carlo (DMC) method to study adsorption of small gas molecules on a single Pt atom supported by pristine graphene. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1484 | Morphological stability of electrodeposition through a viscoelastic coating | Rudnicki, Paul; Kong, Xian; Qin, Jian | We develop a continuum model to study the effects of a polymer coating on the morphological dendritic instability by explicitly incorporating the viscoelastic response and the dielectric permittivity of the polymer. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1485 | Field-Aware Interfaces in Continuum Solvation | Truscott, Matthew; Andreussi, Oliviero | We present here a number of additions to the modelling of continuum interfaces that aim to provide an implicit consideration of charged species and compounds with highly polarized regions in an effort to further expand on the capabilities of continuum models, especially in the treatment of electrochemical interfaces. | Session 93: Modeling the electrochemical interface and aqueous solutions |

1486 | Ab initio finite-temperature and excited state computations by auxiliary-field quantum Monte Carlo | Zhang, Shiwei | I will discuss recent progress in generailizing the approach to non-zero temperatures. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1487 | Effects of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides | Hampel, Alexander; Beck, Sophie; Ederer, Claude | Here, we examine the effect of CSC in DFT+DMFT calculations compared to simpler one-shot calculations for two instructive example materials, CaVO 3 and LuNiO 3, to clarify in which cases the more complex CSC treatment is necessary and in which cases the simpler one-shot calculation is sufficient. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1488 | DFT+eDMFT Study of Finite-temperature Properties of Filled Skutterudite CeGe4Pt12 | Quader, Khandker; Pascut, Gheorghe; Haule, Kristjan; Widom, Michael | Here we present results for CeGe 4Pt 12, namely the temperature dependence of spectral function, density of states, hybridization, effective mass, susceptibility, and resistivity, and compare with experiments. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1489 | Efficient implementation of ab initio dynamical mean-field theory for periodic systems | Zhu, Tianyu; Cui, Zhi-Hao; Chan, Garnet | We present an ab initio quantum chemical framework for dynamical mean-field theory (DMFT) in periodic systems. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1490 | Efficient Hybridization Fitting for Dynamical Mean-Field Theory via Semi-Definite Relaxation | Mejuto Zaera, Carlos; Zepeda-Núñez, Leonardo; Lindsey, Michael; Tubman, Norm; Whaley, Birgitta; Lin, Lin | In this work 1, we propose a nested optimization procedure using semi-definite relaxation which addresses and improves many of the issues that plague the optimization step in Hamiltonian-based DMFT. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1491 | Electronic Structure of Strongly Correlated f-electron System: DFT+DMFT Approach | Singh, Vijay; Herath, Uthpala; Wah, Benny; Romero, Aldo; Park, Hyowon | I use dynamical mean-field theory (DMFT) in combination with DFT to compute the electronic structure of strongly correlated f-electron systems, specifically, rare-earth metals. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1492 | Kondo route to quantum interference in prototypical single molecule transistors | Sen, Sudeshna; Mitchell, Andrew | In this talk I examine prototypical molecular junctions π-conjugated hydrocarbon molecular junctions using a combination of perturbative scaling, numerical renormalization group, and machine learning methods [1] after reducing them to effective multi-orbital impurity systems. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1493 | Density Matrix Embedding Theory: From Lattice Models to Realistic Materials | Cui, Zhi-Hao; Zhu, Tianyu; Chan, Garnet | In this work, we will discuss a unified formalsim for both lattice models and realistic solids. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1494 | Out of equilibrium thermometry with pump-probe x-ray photoemission spectroscopy | Matvyeyev, Oleh; Shvaika, Andrij; Freericks, James | We employ this effect in nonequilibrium, and describe an ultrafast "thermometer," which can determine the energy content of the conduction electrons with a nondestructive in situ measurement on an ultrafast time scale. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1495 | Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory | Gao, Yang; Sun, Qiming; Yu, Jason; Motta, Mario; McClain, James; White, Alec; Minnich, Austin; Chan, Garnet | We describe the ground- and excited-state electronic structure of bulk MnO and NiO using coupled cluster theory with single and double excitations (CCSD). | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1496 | The electronic structure of n-doped ABO3 perovskite metals from quantum Monte Carlo. | Bennett, Michael; Hu, Guoxiang; Ganesh, Panchapakesan; Krogel, Jaron | Here, we hypothesize that these systems are indeed self-hole doped and use diffusion Monte Carlo methods that include electron correlations exactly to gain clarity on the electronic/magnetic/structural transitions. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1497 | ThetaPhi – a new program for calculation of Bardeen-Cooper-Schrieffer and Magnetic Superstructure Electronic States | Plekhanov, Evgeny; Tchougreeff, Andrei | We propose the Theta-Phi package [1] which addresses two of the most important extensions of the essentially single-particle mean-field paradigm of the computational solid state physics: the admission of the Bardeen-Cooper-Schrieffer electronic ground state and allowance of the magnetically ordered states with an arbitrary superstructure (pitch) wave vector. | Session 94: Precision Many-Body Physics: Ab Initio Methods |

1498 | A Multiorbital Quantum Impurity Solver for General Interactions and Hybridizations | Eidelstein, Eitan; Gull, Emanuel; Cohen, Guy | We present a numerically exact Inchworm Monte Carlo method for equilibrium multiorbital quantum impurity problems with general interactions and hybridizations. | Session 94: Precision Many-Body Physics: Ab Initio Methods |