# Highlights of Computational Physics (DCOMP) Talks @ APS 2020 March Meeting (1)

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) 1

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

1 | Discovery of Intrinsic Two-dimensional Ferromagnetism in CrTe2 Thin films | Zhang, Xiaoqian; Cook, Jacob; Lu, Qiangsheng; Bian, Guang | In this work, we report robust 2D ferromagnetism in chromium ditelluride (CrTe 2) nanofilms whose electronic structure and magnetic properties are clearly resolved by angle-resolved photoemission spectroscopy (ARPES), superconducting quantum interference device (SQUID) and X-ray magnetic circular dichroism (XMCD). | Session 1: 2D Magnetic Materials |

2 | Magnetic field- and temperature-dependent resonant Raman spectroscopy of bulk CrI3 | Li, Siwen; Ye, Zhipeng; Luo, Xiangpeng; Ye, Gaihua; Tian, Shangjie; Lei, Hechang; Sun, Kai; He, Rui; Zhao, Liuyan | In this talk, we will present our results on temperature- and magnetic field-dependent resonant Raman spectroscopy studies on bulk CrI 3. | Session 1: 2D Magnetic Materials |

3 | Electric-Field Control of 2D Magnetism in Bilayer VI3 | Nguyen, Thi Phuong Thao; Yamauchi, Kunihiko; Oguchi, Tamio | In this presentation, we will present our first-priciple study on the magnetic properties in bilayer VI 3 and the influence of applied electric-fields on the magnetism. | Session 1: 2D Magnetic Materials |

4 | Light-controlled magnetism in vanadium-doped tungsten disulfide monolayers | Ortiz Jimenez, Valery; Pham, Yen; Kalappattil, Vijaysankar; Zhang, Fu; Terrones, Mauricio; Phan, Manh-Huong | In this work, we show light-mediated magnetism in V-WS 2 at RT. | Session 1: 2D Magnetic Materials |

5 | Strain Tuning of Magnetic Order in Two-dimensional Magnets | Jiang, Shengwei; Xie, Hongchao; Weber, Daniel; Goldberger, Joshua; Shan, Jie; Mak, Kin Fai | Here we demonstrate that the magnetic order in 2D CrI 3 can also be effectively tuned by applying in-plane strain. | Session 1: 2D Magnetic Materials |

6 | Tuning Magnetism of Monolayer Tungsten Disulfide by Transition Metal Doping | Pham, Yen; Ortiz Jimenez, Valery; Kalappattil, Vijaysankar; Zhang, Fu; Terrones, Mauricio; Phan, Manh-Huong | Theoretical investigations of 2D transition metal dichalcogenides (TMDs) have predicted promising perspectives for inducing intrinsic FM in 2D TMD semiconductors by transition metal doping. | Session 1: 2D Magnetic Materials |

7 | Magnetic Correlations in the Quasi-2D Semiconducting Ferromagnet CrGeTe3 | Williams, Travis; Aczel, Adam; Ortiz, Brenden; Sarte, Paul; Wilson, Stephen | In this study, we use neutron scattering to measure the static and dynamic magnetic properties. | Session 1: 2D Magnetic Materials |

8 | First-principles theory of proximity spin-orbit torque on a two-dimensional magnet: Current-driven antiferromagnet-to-ferromagnet reversible transition in bilayer CrI3 | Dolui, Kapildeb; Petrovic, Marko; Zollner, Klaus; Plechac, Petr; Fabian, Jaroslav; Nikolic, Branislav | Using first-principles quantum transport approach, we predict that injecting unpolarized charge current parallel to the interface of bilayer-CrI 3/monolayer-TaSe 2 van der Waals heterostructure will induce spin-orbit torque (SOT) and thereby driven dynamics of magnetization on the first monolayer of CrI 3 in direct contact with TaSe 2. | Session 1: 2D Magnetic Materials |

9 | Large anomalous Nernst effect in a van der Waals ferromagnet Fe3GeTe2 | Xu, Jinsong; Phelan, William; Chien, Chia-Ling | Here, we report the observation of large anomalous Nernst effect in Fe 3GeTe 2. | Session 1: 2D Magnetic Materials |

10 | Unconventional magnetic behavior in two-dimensional layered CrTe2 films | CHI, HANG; Ou, Yunbo; Heiman, Don; Moodera, Jagadeesh | Here, we explore the behavior of a new van der Waals (vdW) TMD, CrTe 2 epitaxial films with apparent C 6 in-plane symmetry. | Session 1: 2D Magnetic Materials |

11 | Ultimate tunability of ferromagnetic anisotropy in chromium mixed halides | Tafti, Fazel; Tartaglia, Thomas; Bahrami, Faranak; Tang, Joseph | We present a phase diagram of all compositions of mixed halides and demonstrate how the critical temperature, Weiss constant, and magnetic anisotropy are continuously tuned across the series. | Session 1: 2D Magnetic Materials |

12 | Spin-dependent scattering in 2D van der Waals ferromagnet Fe0.29TaS2 and its heterostructure | Cai, Ranran; lv, peng; Xing, Wenyu; Yao, Yunyan; Ma, Yang; Zhou, Huibin; Li, Boning; Chen, Yangyang; Jia, Shuang; Zutic, Igor; Xie, Xincheng; Sun, Qing-Feng; Han, Wei | In this talk, we will present the spin-scattering mechanisms in quasi-2D van der Waals ferromagnet. | Session 1: 2D Magnetic Materials |

13 | Stacking Dependence of the Chern Number in a Ferromagnetic Topological Magnon Insulator Heterostructure | Hofer, Stephen; Datta, Trinanjan; Mazumdar, Dipanjan | In this work we focus on the topological magnetic features of these materials as they might be grown in the few-layer regime. | Session 1: 2D Magnetic Materials |

14 | Quantum critical point and ferromagnetic semiconducting behavior in p-type FeAs2 | Lei, Bing-Hua; Fu, Yuhao; Feng, Zhenzhen; Singh, David | We show that p-type FeAs 2 is an example. | Session 1: 2D Magnetic Materials |

15 | Temperature Dependence of the Anomalous Hall Effect from Electron Interactions | Li, Songci; Levchenko, Alex | We consider the impact of electron-electron interactions on the temperature dependence of the anomalous Hall effect in disordered conductors. | Session 1: 2D Magnetic Materials |

16 | Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3 | McCreary, Amber; Mai, Thuc; Utermohlen, Franz; Simpson, Jeffrey; Garrity, Kevin; Feng, Xiaozhou; Shcherbakov, Dmitry; Zhu, Yanglin; Hu, Jin; Weber, Daniel; Watanabe, Kenji; Taniguchi, Takashi; Goldberger, Joshua; Mao, Zhiqiang; Lau, Chun Ning; Lu, Yuanming; Trivedi, Nandini; Valdes Aguilar, Rolando; Hight Walker, Angela | We observe a striking evolution of the Raman spectra with increasing magnetic field in which clear, sudden changes in intensities of the modes are attributed to the interlayer ordering changing from antiferromagnetic to ferromagnetic at a critical magnetic field. | Session 1: 2D Magnetic Materials |

17 | Probing Tunneling Magnetoresistances in Chromium Trihalide Junctions via First Principles Calculations | Heath, Jonathan; Kuroda, Marcelo | Here we characterize physical properties of multilayer chromium trihalide/graphene junctions using density functional theory (DFT) and Landauer’s formalism for ballistic transport. | Session 1: 2D Magnetic Materials |

18 | Optically probing low energy magnetic excitations in bilayer CrI3 | Xie, Hongchao; Ye, Zhipeng; Tian, Shangjie; Lei, Hechang; He, Rui; Zhao, Liuyan | Study of spin waves, collective magnetic excitations, in two-dimensional (2D) magnets emerges as one key yet new topic in the research of 2D magnetism. | Session 1: 2D Magnetic Materials |

19 | Current Control of Magnetism in Two-Dimensional Fe3GeTe2 | Brataas, Arne | We investigate how a current can control the ferromagnetic properties of such materials. | Session 1: 2D Magnetic Materials |

20 | Enhanced magnetoresistance in mixed van der Waals magnetic tunnel junctions | Klein, Dahlia; MacNeill, David; Tschudin, Märta; Watanabe, Kenji; Taniguchi, Takashi; Jarillo-Herrero, Pablo | Studies have demonstrated large tunneling magnetoresistances in van der Waals magnetic tunnel junctions fabricated from the insulating layered chromium trihalides (CrX 3) due to the spin filter effect. | Session 1: 2D Magnetic Materials |

21 | Hall micromagnetometry of two-dimensional ferromagnets | Kim, Minsoo; Kumaravadivel, Piranavan; Birkbeck, John; Kuang, Wenjun; Xu, Shuigang; Hopkinson, David; Knolle, Johannes; McClarty, Paul; Berdyugin, Alexey; Ben Shalom, Moshe; Gorbatchev, Roman; Haigh, Sarah; Liu, Song; Edgar, James; Novoselov, Konstantin; Grigorieva, Irina; Geim, Andre | Here we show that ballistic Hall micromagnetometry provides a reliable and convenient way to measure magnetization of individual two-dimensional ferromagnets. | Session 1: 2D Magnetic Materials |

22 | The quantum non-Heisenberg nature of two-dimensional CrI3 magnets | Santos, Elton; Wahab, Dina; Augustin, Mathias; Mañas-Valero, Samuel; Kuang, Wenjun; Jenkins, Sarah; Coronado, Eugenio; Grigorieva, Irina; Vera Marun, Ivan; Navarro-Moratalla, Efren; Evans, Richard; Novoselov, Kostya | We find that biquadratic exchange interactions are essential to quantitatively describe the magnetism of CrI 3 but requiring quantum scaling corrections to reproduce its thermal properties. | Session 1: 2D Magnetic Materials |

23 | Substrate-assisted asymmetric electronic gap in artificial magnetic honeycomb lattice | Guo, Jiasen; Chen, Yiyao; Yumnam, George; Cunningham, Quinn; Singh, Deepak | Substrate-assisted asymmetric electronic gap in artificial magnetic honeycomb lattice | Session 1: 2D Magnetic Materials |

24 | Magneto-Raman study of the Neel-type Antiferromagnet MnPSe3 | Mai, Thuc; Argo, Joshua; McCreary, Amber; Valdes Aguilar, Rolando; Doan-Nguyen, Vicky; Hight Walker, Angela | We perform a systematic magneto-Raman study of MnPSe 3. | Session 1: 2D Magnetic Materials |

25 | Magnetic structure determination of transition metal dichalcogenide Fe1/3NbS2 | Wu, Shan; Xu, Zhijun; Maniv, Eran; Acharya, Arani; Doyle, Spencer; John, Caolan; Analytis, James; Birgeneau, Robert | From neutron diffraction experiment,we determined a stripe-type order that develops into three magnetic domains, which is strongly coupled to three nematic domains. | Session 1: 2D Magnetic Materials |

26 | Magnetic interactions and excitations in magnetic 2D van der Waals materials | Ke, Liqin | Using linear-response ab initio methods, we investigate the magnetic interactions and spin excitations in various m2DvdW systems. | Session 1: 2D Magnetic Materials |

27 | Is 2H-MoTe2 an intrinsically magnetic semiconductor? | Krieger, Jonas; Guguchia, Zurab; Shiroka, Toni; Prokscha, Thomas; Suter, Andreas; Strokov, Vladimir; Salman, Zaher | Here we present results of complementary spectroscopic techniques to elucidate the nature and origin of the reported magnetic order. | Session 1: 2D Magnetic Materials |

28 | Patterning-induced ferromagnetism of Fe3GeTe2 van der Waals materials beyond room temperature | Yang, Mengmeng; Li, Qian; Gong, Cheng; Chopdekar, Rajesh; N’Diaye, Alpha; Turner, John; Chen, Gong; Scholl, Andreas; Shafer, Padraic; Arenholz, Elke; Schmid, Andreas; Wang, Sheng; Liu, Kai; Gao, Nan; Admasu, Alemayehu; Cheong, Sang-Wook; Hwang, Chanyong; Li, Jia; Wang, Feng; Zhang, Xiang; Qiu, Zi Q. | Here we report a real space imaging study of itinerant ferromagnet Fe 3GeTe 2 and the enhancement of its Curie temperature well above ambient temperature. | Session 1: 2D Magnetic Materials |

29 | First-principles studies of defect-induced electron-phonon interactions in 2D semiconductors | Lee, Jun-Ho; Tan, Liang; Haber, Jonah; Cochrane, Katherine; Schuler, Bruno; Weber-Bargioni, Alexander; Neaton, Jeffrey | In this talk, I will summarize calculations of electron-phonon interactions in monolayer TMDs with point defects using density functional theory and density-functional perturbation theory. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

30 | Defect hydrogenation in monolayer transition metal dichalcogenides | Gu, Lehua; Zhang, Guanqun; Huang, Di; Zhang, Shuai; Wu, Shiwei | In this talk, we will present our optical spectroscopic study on the defect engineering of monolayer TMDs through hydrogenation. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

31 | Optical quantum emitters in monolayer MoS2 fabricated with nm-precision by He ion microscopy | Mitterreiter, Elmar; Schuler, Bruno; Weber-Bargioni, Alexander; Holleitner, Alexander; Kastl, Christoph | Here, we investigate atomistic defects in MoS 2 deliberately induced by focused He ion bombardment. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

32 | Crucial Role of many-body van der Waals interaction in understanding the stability of point defects in MoS2 monolayer | Singh, Arunima; Bhattacharya, Saswata | The present study investigates the stability of native point defects in MoS 2 monolayer by first-principles based approach under the framework of density functional theory (DFT). | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

33 | Electrical control of neutral and charged excitons in few-layer InSe | Lu, Zhengguang; Shcherbakov, Dmitry; Jiang, Yuxuan; Memaran, Shahriar; Zheng, Wenkai; Taniguchi, Takashi; Watanabe, Kenji; Balicas, Luis; Lau, Chun Ning; Smirnov, Dmitry | By adjusting the Fermi energy, we can tune the PL emission so that the PL spectra are dominated either by positively charged or negatively charged trions. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

34 | Trions in doped MoS2 monolayer. | Zhumagulov, Yaroslav; Vagov, Alexei; Gulevich, Dmitry; Perebeinos, Vasili | Here, we solve Bethe-Salpeter equation for the three particle wavefunction at finite momentum. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

35 | Visualizing Electrically Driven Photon Emission from Individual Defects in WS2 with Atomic Resolution | Schuler, Bruno; Cochrane, Katherine; Lee, Jun-Ho; Kastl, Christoph; Barnard, Ed; Wong, Ed; Borys, Nicholas; Schwartzberg, Adam; Ogletree, Frank; Neaton, Jeffrey; de Abajo, Javier Garcia; Weber-Bargioni, Alexander | We identified isoelectronic chalcogen and transition metal substitutions as the dominant defects based on their unique electronic fingerprint [1,2]. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

36 | Unexpected symmetries in twisted bilayer MoSeθ | Mahadevan, Priya; Kumari, Poonam | We examined this by rotating the top layer of the bilayer by an angle θ with respect to the lower layer. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

37 | Twist-Angle Dependence of Moiré Excitons in MoSe2/MoS2 Twisted Heterobilayers | Lin, Bo-Han; Chao, Yung-Chun; Lee, Chien-Ju; Chu, Fu-Hsien; Cho, Le-Chih; Lu, Li-Syuan; Su, Jung-Jung; Chang, Wen-Hao | Here we report on the study of moiré excitons in MoSe 2/MoS 2 hBLs fabricated by stacking a large MoSe 2 flake on an ensemble of highly-oriented MoS 2 flakes grown by chemical vapor deposition. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

38 | Twist-angle dependent interlayer exciton diffusion in MoS2-MoSe2 heterobilayers | Lee, Chien-Ju; Lin, Bo-Han; Chu, Fu-Hsien; Cho, Le-Chih; Lu, Li-Syuan; Chang, Wen-Hao | Here we study the influence of moiré periodicity on the IX diffusion in MoS 2-MoSe 2 HBLs. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

39 | Exciton physics in organic-inorganic 2D perovskites | Blancon, Jean-Christophe; Zhang, Hao; Li, Wenbin; Kanatzidis, Mercouri; Stier, Andreas; Even, Jacky; Mohite, Aditya | Here, using optical spectroscopy and magneto-absorption, coupled with structural probes, we report the dependence of the formation, dynamics, and recombination of exciton states on the structural and compositional details of 2DPKs . | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

40 | Plasmon-Resonant Enhancement of Photocatalysis on Monolayer WSe2 | Chen, Jihan; Cronin, Steve | We present plasmonic enhancement of photocatalysis by depositing 5 nm Au nanoislands onto tungsten diselenide (WSe 2) monolayer films. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

41 | First principles studies of magnetic ion-intercalated transition metal dichalcogenide bilayers | Reichanadter, Jonathan; Peterson, Elizabeth; Neaton, Jeffrey | Monolayer transition metal dichalcogenides (TMDs) offer a promising framework for valleytronic applications given their degenerate, yet non-equivalent K,K’ points from broken inversion symmetry which exhibit significant spin-orbit interaction induced spin-valley coupling. | Session 2: 2D Semiconductors: Defects, Twists, and Optical Properties |

42 | Stacking dependent 2D magnetism | Wu, Shiwei | In this talk, I will present two of our recent studies in this direction. | Session 3: 2D Semiconductors: Magnetism |

43 | Electronic properties of magnetically ordered topological semimetals. | Kaminski, Adam | In this talks we will present ARPES studies of several magentically ordered topological systems, where magentic ordering allows to tune and control the topological features leading to observation of novel groundstates. | Session 3: 2D Semiconductors: Magnetism |

44 | Probing magnetic orders and stacking patterns in bilayer CrI3 by theoretical Raman scattering | Liang, Liangbo | I will present a Raman spectra map of bilayer CrI 3 with different stacking patterns and spin orderings under both linearly and circularly polarized light for guiding experimental identification. | Session 3: 2D Semiconductors: Magnetism |

45 | Imaging domains and defects in the stacking of few-layer and twisted CrI3 | Ray, Ariana; Shao, Yu-Tsun; Xu, Yang; Sivadas, Nikhil; Li, Tingxin; Wang, Zefang; Shan, Jie; Mak, Kin Fai; Muller, David | Here we explore the structural arrangements found as the CrI3 thickness is systematically reduced to the monolayer limit using 4D-STEM electron diffraction and atomic resolution imaging. | Session 3: 2D Semiconductors: Magnetism |

46 | Raman spectroscopy studies of spin-lattice coupling in bilayer CrI3 | Jin, Wencan; Kim, Hyun; Ye, Zhipeng; Ye, Gaihua; Yang, Bowen; Tian, Shangjie; Lei, Hechang; Tsen, Adam; He, Rui; Zhao, Liuyan | In this talk, we will present Raman spectroscopic evidence of spin-lattice coupling in bilayer CrI 3. | Session 3: 2D Semiconductors: Magnetism |

47 | Topological spin waves in 2D CrI3: an itinerant fermion description | Costa, Antonio; Santos, Daniel; Peres, Nuno; Fernandez-Rossier, Joaquin | We present a theory of spin waves in ferromagnetic CrI 3 monolayers based on the calculation of the renormalized spin susceptibility, computed using an extended multi-orbital Hubbard model obtained from first-principles calculations. | Session 3: 2D Semiconductors: Magnetism |

48 | Magneto-optical properties of CrI3, CrBr3 and CrCl3 monolayers: chemical trends and excitonic effects | Molina-Sanchez, Alejandro; Catarina, Gonçalo; Sangalli, Davide; Fernandez-Rossier, Joaquin | We combine density functional theory calculations and many-body perturbation theory. | Session 3: 2D Semiconductors: Magnetism |

49 | Evidence of the polaronic character of excitons in a two-dimensional ferromagnet | Ye, Zhipeng; Ye, Gaihua; He, Rui; Kim, Hyun; Yang, Bowen; Tsen, Adam; Jin, Wencan; Horng, Jason Shih An; Deng, Hui; Sun, Kai; Zhao, Liuyan | Here we use linear absorption spectroscopy to identify the exciton resonance transitions in bilayer CrI 3. | Session 3: 2D Semiconductors: Magnetism |

50 | Switching 2D Magnetic States via Pressure Tuning of Layer Stacking | Song, Tiancheng; Fei, Zaiyao; Yankowitz, Matthew; Lin, Zhong; Jiang, Qianni; Hwangbo, Kyle; Zhang, Qi; Sun, Bosong; Taniguchi, Takashi; Watanabe, Kenji; McGuire, Michael; Graf, David; Cao, Ting; Chu, Jiun-Haw; Cobden, David; Dean, Cory; Xiao, Di; Xu, Xiaodong | For 2D magnets, theory suggests that the interlayer exchange coupling strongly depends on layer separation, while the stacking arrangement can even change the sign of the interlayer magnetic exchange, thus drastically modifying the ground state. | Session 3: 2D Semiconductors: Magnetism |

51 | Uncovering two-dimensional intrinsic ferromagnetism from host antiferromagnet via super-exchange interaction modulation | Zhang, Fang; Shi, xingqiang; Louie, Steven; Tang, Zi Kang | Here, we report an effective strategy to design ferromagnetic single crystals based on our previous extended super-exchange theory for polyvalent anion materials, e.g. CrOCl. | Session 3: 2D Semiconductors: Magnetism |

52 | Exotic magnetism in 2D Ni-based halides | Picozzi, Silvia; Amoroso, Danila; Barone, Paolo | Exotic magnetism in 2D Ni-based halides | Session 3: 2D Semiconductors: Magnetism |

53 | Manipulating the potential landscape of 2D materials through external dielectric screening | Raja, Archana | Using a combination of optical and angle-resolved photoemission spectroscopies with microscopic spatial resolution, we show that the band structure rigidly shifts in response to the change in local dielectric screening [2]. | Session 4: 2D Semiconductors: Optical Spectroscopy |

54 | Nano-optical cavity imaging and control of interlayer exciton emission in WSe2/MoSe2 heterostructures | May, Molly; Du, Chenfeng; Jiang, Tao; Park, Kyoung-Duck; Xu, Xiaodong; Raschke, Markus; Raschke, Markus | Here, we use a configurable nano-optical cavity based on a plasmonic scanning probe tip to quantify the interlayer exciton lifetime of (39 +/- 8) ps and charge transfer rate of (80 +/- 20) fs at room temperature. | Session 4: 2D Semiconductors: Optical Spectroscopy |

55 | Exciton valley depolarization in two-dimensional MoSe2 and WSe2 | Yang, Min; Tuan, Dinh Van; Dery, Hanan | Exciton valley depolarization in two-dimensional MoSe2 and WSe2 | Session 4: 2D Semiconductors: Optical Spectroscopy |

56 | Deciphering the rich photoluminescence spectrum of monolayer WSe2. | Dery, Hanan | In this talk, I will summarize what we (think we) already understand, identifying the signatures of dark and indirect excitons as well as of dark trions, along with their zone-center and zone-edge phonon replicas. | Session 4: 2D Semiconductors: Optical Spectroscopy |

57 | Candidates for the origin of many-body spectral features in monolayer WSe2. | Van Tuan, Dinh; Dery, Hanan | In this talk, we show possible explanations for the origin of this optical transition including the interaction of excitons with intervalley plasmons [2,3,4], or magnons induced by resident electrons. | Session 4: 2D Semiconductors: Optical Spectroscopy |

58 | Saddle-point Excitons and Their Extraordinary Light Absorption in Two-Dimensional beta-phase Group-IV Monochalcogenides | Luo, NanNan; Wang, Chong; Jiang, Zeyu; Xu, Yong; Zou, Xiaolong; Wenhui, Duan | Using first-principles calculations, we show monolayer beta-phase of group-IV monochalcogenides are a new class of 2D materials that possess saddle-points. | Session 4: 2D Semiconductors: Optical Spectroscopy |

59 | Temperature dependent valley polarization in WS2 heterostructures | Kioseoglou, George; Paradisanos, Ioannis; McCreary, Kathleen; Hanbicki, Aubrey; Mouchliadis, Leonidas; Adinehloo, Davoud; Perebeinos, Vasili; Jonker, Berend; Stratakis, Emmanuel | We propose that intervalley hole scattering in the VB proximity between the K and Γ points of WS 2 is sensitive to the immediate environment, leading to the observed variations. | Session 4: 2D Semiconductors: Optical Spectroscopy |

60 | Tunable Spontaneous Valley Coherence in Atomically Thin Semiconductors | Sohoni, Mandar; Nalabothula, Muralidhar; Jha, Pankaj; Low, Tony; KUMAR, ANSHUMAN | In this work we study the spontaneous valley coherence generated in a van der Waals heterostructure created by combining a TMDC with other two dimensional (2D) materials. | Session 4: 2D Semiconductors: Optical Spectroscopy |

61 | Valley-selective optical Stark shift of exciton-polaritons in a monolayer semiconductor | LaMountain, Trevor; Nelson, Jovan; Lenferink, Erik; Murthy, Akshay; Dravid, Vinayak; Stern, Nathaniel | In the reflectance spectra we observe a simultaneous shift of both polariton branches when pump and probe are co-polarized, and no appreciable shift when they are cross-polarized. | Session 4: 2D Semiconductors: Optical Spectroscopy |

62 | Anisotropic Optical Properties and Vibrational Characteristics of 2D Silicon Telluride Nanoplates | Chen, Jiyang; Bhattarai, Romakanta; Shen, Xiao; Cui, Jingbiao; Hoang, Thang | Here, we report a combined experimental and computational study of the optical properties of individual Si2Te3 nanoplates (NPs). | Session 4: 2D Semiconductors: Optical Spectroscopy |

63 | Anomalous photovoltaic effect in van der Waals heterointerface | Ideue, Toshiya; Akamatsu, Takatoshi; Zhou, Ling; Kitamura, Sota; Onga, Masaru; Nakagawa, Yuji; Laurienzo, Joseph; Huang, Junwei; Morimoto, Takahiro; Yuan, Hongtao; Iwasa, Yoshihiro | In this talk, I will focus on the effect of symmetry on the photovoltaic effect in van der Waals interface. | Session 4: 2D Semiconductors: Optical Spectroscopy |

64 | Deep-Learning-Based Image Segmentation Integrated with Optical Microscopy for Automatically Searching for Two-Dimensional Materials | Masubuchi, Satoru; Watanabe, Eisuke; Seo, Yuta; Okazaki, Shota; Sasagawa, Takao; Watanabe, Kenji; Taniguchi, Takashi; Machida, Tomoki | Deep-learning algorithms enable precise image recognition based on high-dimensional hierarchical image features. | Session 4: 2D Semiconductors: Optical Spectroscopy |

65 | Chiral phonon replicas of dark excitonic states in monolayer WSe2 | Liu, Erfu; Van Baren, Jeremiah; Taniguchi, Takashi; Watanabe, Kenji; Chang, Yia-Chung; Lui, Chun Hung | We observe a set of replica luminescent peaks below the dark excitonic states (including excitons and trions) in monolayer WSe 2. | Session 4: 2D Semiconductors: Optical Spectroscopy |

66 | Epitaxial growth of stanene and antimonene on noble metal and oxidized metal surfaces | Zhao, Aidi | Epitaxial growth of stanene and antimonene on noble metal and oxidized metal surfaces | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

67 | Effects of short-range order and interfacial interactions on the electronic structure of two-dimensional antimony-arsenic alloys | An, Qi; Fortin-Deschênes, Matthieu; Yu, Guanghua; Moutanabbir, Oussama; Guo, Hong | With this perspective, we propose and conduct a comprehensive first principles investigation on this 2D group-V antimony arsenide (2D As xSb y), in both free-standing form as well as on common substrates of Ge(111), Si(111), bilayer graphene and bilayer hexagonal boron nitride (h-BN). These systematic studies provide property benchmarks for this new class of group-V 2D materials and reveal microscopic origins of the interfacial interactions, orbital hybridization, charge transfer and the resulting electronic structures of the 2D alloy. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

68 | La2Br2Hn: a hydrogenated two-dimensional electride material | Xiao, Chengcheng; Bristowe, Nicholas; Mostofi, Arash | We have calculated the composition phase diagram of LaBr with hydrogen, finding LaBr to be a potential promising candidate material for high-density hydrogen storage, and monolayer La 2HBr 2 to be a potential promising candidate 2D multiferroic material. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

69 | Interfacial-ReS2 facilitated formation of highly ordered ferroelectric polymer nanowires | Wang, Kun; Li, Dawei; Sun, Shuo; Ducharme, Stephen; Hong, Xia | In this work, we report the fabrication and characterization of highly ordered ferroelectric polymer nanowires on an anisotropic van der Waals material, layered 1T ‘-phase ReS 2. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

70 | Quasiparticle band structure of bulk and few-layer transition-metal dichalcogenides | Kim, Han-gyu; Choi, Hyoung Joon | We introduced the GW approximation to obtain the quasiparticle energy shift of valence band maximum and conduction band minimum and estimated the work function, band gap, ionization energy, and electron affinity as functions of the number of layers. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

71 | Single-particle spectral function formulated and calculated by variational Monte Carlo method | Charlebois, Maxime; Imada, Masatoshi | We benchmark against the exact diagonalization (ED) for the one- and two-dimensional Hubbard models of 16 site lattices, which proves high accuracy of the method. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

72 | Defect-enabled high crystallinity in 2D semiconductors and heterostructures | Wang, Yuanxi | I present two 2D material systems where their crystallinities are paradoxically improved by defects during growth. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

73 | Structural and optical properties of bulk and monolayer GeSe : A Quantum Monte Carlo Study | Shin, Hyeondeok; Krogel, Jaron; Kent, Paul; Benali, Anouar; Heinonen, Olle | Density functional theory (DFT) studies show that the monolayer has smaller lattice parameters than the bulk system, with small band gap energy (1~2 eV). | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

74 | Tailoring of interlayer hopping integral at K valley in transition metal dichalcogenides | Hsu, Wei-Ting; Quan, Jiamin; Chen, Peng-Jen; Li, Xiaoqin (Elaine); Lin, Jung-Fu; Shih, Chih-Kang | Here, by measuring the direct optical transitions, we quantitatively determine the interlayer hopping integral of K valley as ~40 meV in Bernal-stacked MoS 2. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

75 | The relationship between activation energy and band gap in a disordered 2D insulator | He, Yanjun; Skinner, Brian | We study how the activation energy for conductivity is related to the band gap in a 2D band insulator that experiences a disorder potential created by charged impurities. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

76 | The temperature dependence of the band structures in mono-layer, few-layer and bulk black phosphorus | Huang, Shenyang; wang, fanjie; Zhang, Guowei; Song, Chaoyu; Lei, Yuchen; Xing, Qiaoxia; Wang, Chong | We found that the temperature dependence of the electronic structure has strong layer and transition-index dependence, which is closely related to the temperature dependent interlayer interaction. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

77 | Effective Hamiltonian for Extrinsic Spin-Orbit Coupling in 2D Materials | Farzaneh, Seyed Mohammad; Rakheja, Shaloo | In this work, we use the theory of invariants to derive the effective Hamiltonian for 2D materials, such as phosphorene and transition metal dichalcogenides, without resorting to any phenomenological prefactor as that in the BR model. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

78 | Metal-dependent interfacial properties in pthallocyanine-MoS2 heterostructures | Stanev, Teodor; Amsterdam, Samuel; Zhou, Qunfei; Darancet, Pierre; Hersam, Mark; Marks, Tobin; Stern, Nathaniel | Here we discuss interfacial charge transfer in metallophthalocyanine (MPc) – MoS 2 heterojunctions. | Session 5: 2D Semiconductors: Structure, Growth, and Electronic Properties |

79 | Electron-hole liquid in a van der Waals heterostructure photocell at room temperature | Gabor, Nathaniel; Arp, Trevor; Pleskot, Dennis; Aji, Vivek | In this talk, I present recent results on the gas-to-liquid phase transition of electrons and holes in ultrathin van der Waals heterostructure photocells revealed through multi-parameter dynamic photoresponse microscopy (MPDPM). | Session 6: 2D Semiconductors: Transport and Devices |

80 | Intrinsic disorder effects on device performance of few-layer MoS2 field-effect transistors | Tu, Hao-Wei; Shih, Che-Chi; Lin, Chin-Lung; Lai, Jian-Jhong; Jian, Wen-Bin; Hu, Chenming | We present a large variation of disorders in MoS2 flakes exfoliated from the same bulk. | Session 6: 2D Semiconductors: Transport and Devices |

81 | Control of valley-polarized exciton currents in 2D heterostructures | Ciarrocchi, Alberto; Unuchek, Dmitrii; Avsar, Ahmet; Sun, Zhe; Watanabe, Kenji; Taniguchi, Takashi; Kis, Andras | Here, we show the generation and transport over mesoscopic distances of valley-polarized excitons in a device based on a type-II TMDC heterostructure. | Session 6: 2D Semiconductors: Transport and Devices |

82 | Frequency Stability of MoS2 drum resonators at Room Temperature | Arora, Nishta; Naik, Akshay | We report frequency stability at room temperature on MoS 2 drum resonators. | Session 6: 2D Semiconductors: Transport and Devices |

83 | Probing anisotropic transport in atomically thin ReS2 via ferroelectric domain controlled nanowire patterning | Li, Dawei; Sun, Shuo; Xiao, Zhiyong; Song, Jingfeng; Shao, Ding-Fu; Tsymbal, Evgeny; Ducharme, Stephen; Hong, Xia | In this work, we probe the effect of the band anisotropy on the transport properties of single- and few-layer ReS 2 via ferroelectric field effect combined with ferroelectric domain patterning. | Session 6: 2D Semiconductors: Transport and Devices |

84 | Electronic transport in two-dimensional MXenes for energy storage | Boussadoune, Nesrine; Nadeau, Olivier; Antonius, Gabriel | In order to assist the design of supercapacitor electrodes based on these materials, we study the electronic conductivity of selected MXenes from first principles, and we aim to understand how their conductivity depends on their chemical composition and surface termination. | Session 6: 2D Semiconductors: Transport and Devices |

85 | Anisotropic carrier transport of black phosphorus encapsulated by h-BN | Lee, Myeongjin; Yoo, Won Jong | Here, we report the anisotropic electrical properties of the BP field effect transistor (FET) by pricisely aligning the FET channel along its pre-determined in-plane directions. | Session 6: 2D Semiconductors: Transport and Devices |

86 | Characterization of the metal/MoS2 top contact based on first-principles quantum transport calculations | Kim, Tae Hyung; Kim, Yong-Hoon; Bae, Myung Ho | In this work, we extend the analysis by considering four other metal species, Ag, Au, Sc, and Pd. | Session 6: 2D Semiconductors: Transport and Devices |

87 | Photo-Induced Anomalous Hall Effect in 2D Transition-Metal Dichalcogenide | Nguyen, Phuong; Tse, Wang Kong | In this work, we develop a theory for this photovoltaic valley-resolved anomalous Hall effect in undoped TMDs. | Session 6: 2D Semiconductors: Transport and Devices |

88 | Density-functional prediction of a strong Orbital Hall effect in the monolayer WX2 (X = Te, S) | SAHU, PRATIK; Bhowal, Sayantika; Satpathy, Sashi | In this talk, we evaluate the effect for the 2D-TMDC materials WTe 2 and WS 2 where there is a strong spin-orbit coupling present, both for the non-centrosymmetric (2H) and the centrosymmeteic (1T’) cases. | Session 6: 2D Semiconductors: Transport and Devices |

89 | Heterojunctions from Coulomb-Engineered Transition Metal Dichalcogenides | Roesner, Malte; Steinke, Christina; Wehling, Tim | Here we use a combination of the GdW [1] and WFCE [2] approaches to systematically study the environmental-screening effects to monolayers of semiconducting transition metal dichalcogenides on a material-realistic level. | Session 6: 2D Semiconductors: Transport and Devices |

90 | Quasi-1D TiS3 Nanoribbons: Mechanical Exfoliation, Thickness-Dependent Raman Spectroscopy and Electronic Properties | Sinitskii, Alexander | The conclusions established in this study for the exfoliated TiS 3 crystals can be extended to a variety of transition metal trichalcogenide materials as well as other quasi-1D crystals. | Session 6: 2D Semiconductors: Transport and Devices |

91 | Tuning Electronic Properties of Monolayer Molybdenum Disulfide | Iavarone, Maria; Trainer, Daniel; Zhang, Yuan; Bobba, Fabrizio; Hla, Saw; Wang, Baokai; Samuelson, Noah; Xi, Xiaoxing; Zasadzinski, John; Nieminen, Jouko; Bansil, Arun | We use high resolution low temperature STM/STS to study the local electronic properties of monolayer MoS 2. | Session 6: 2D Semiconductors: Transport and Devices |

92 | Landau quantized excitonic absorption and photoluminescence in a monolayer valley semiconductor | Van Baren, Jeremiah; Liu, Erfu; Taniguchi, Takashi; Watanabe, Kenji; Chang, Yia-Chung; Lui, Chun Hung | We observe charge-density-dependent quantum oscillations in the excitonic absorption and luminescence of monolayer WSe 2 under magnetic fields up to B = 17.5 T. Valley-selective quantum oscillations occur for both the exciton and trions (or exciton-polarons) and reveal distinct intravalley and intervalley coupling between excitons and Landau levels (LLs). | Session 7: 2D Semiconductors: opto-magnetic properties |

93 | Spin relaxation in InSe probed by time-resolved Kerr rotation | Nelson, Jovan; Stanev, Teodor; LaMountain, Trevor; Chen, Haolin; Stern, Nathaniel | Here, we present measurements of spin relaxation in InSe using time-resolved Kerr rotation in the near infrared spectrum. | Session 7: 2D Semiconductors: opto-magnetic properties |

94 | Observation of strong valley magnetic response in monolayer transition metal dichalcogenide alloys of Mo0.5W0.5Se2 and Mo0.5W0.5Se2/WS2 heterostructure | Yu, Ting | Here, we report strong valley magnetic response of trions in Mo 0.5W 0.5Se 2 and Mo 0.5W 0.5Se 2/WS 2 heterostructures investigated by cryogenic magneto-photoluminescence microspectroscopy. | Session 7: 2D Semiconductors: opto-magnetic properties |

95 | Revealing the exciton masses and dielectric properties of monolayer semiconductors with high magnetic fields | Crooker, Scott; Goryca, Mateusz; Li, Jing; Stier, Andreas; Taniguchi, Takashi; Watanabe, Kenji; Courtade, Emmanuel; Shree, Shivangi; Robert, Cedric; Urbaszek, Bernhard; Marie, Xavier | Here we report absorption spectroscopy of monolayer MoS 2, MoSe 2, MoTe 2, and WS 2 in very high magnetic fields to 91 T. | Session 7: 2D Semiconductors: opto-magnetic properties |

96 | Spectroscopic signatures of few- and single layer MPS3 (M= Mn, Ni, Fe) complexes | Neal, Sabine; Kim, Heung Sik; O’Neal, Kenneth; Haglund, Amanda; Smith, Kevin; Mandrus, David; Bechtel, Hans; Carr, G; Haule, Kristjan; Vanderbilt, David; Musfeldt, Janice | Spectroscopic signatures of few- and single layer MPS3 (M= Mn, Ni, Fe) complexes | Session 7: 2D Semiconductors: opto-magnetic properties |

97 | Imaging Spin-Split Impurity States in Monolayer Semiconductors | Zerger, Caleb; Contryman, Alexander; Li, Hong; Layden, Tyler; Zheng, Xiaolin; Manoharan, Hari | Using scanning tunneling microscopy, we investigate the origins of a 2D-DMS state by probing the local density of states in magnetically doped monolayer dichalcogenide semiconductors. | Session 7: 2D Semiconductors: opto-magnetic properties |

98 | Spin-orbit coupling, exchange, and magnetism in exciton physics of 2D semiconductors | Wu, Meng; Li, Zhenglu; Cao, Ting; Louie, Steven | With newly developed full-spinor ab initio GW & Bethe-Salpeter equation ( GW-BSE) methods, we investigate the interplay among these interactions in 2D semiconductors. | Session 7: 2D Semiconductors: opto-magnetic properties |

99 | Discovery of tunable excitons, giant valley orbital magnetic moment, and unconventional optical selection rules in bilayer graphene | Ju, Long | We employed the photocurrent spectroscopy technique to study AB-stacked bilayer graphene, and observed tunable exciton states with unusual optical selection rules, strong optical resonances and extremely narrow line width. | Session 7: 2D Semiconductors: opto-magnetic properties |

100 | Investigation of the magnetic interactions in WSe2/WS2 moiré superlattice | Tang, Yanhao; Li, Lizhong; Li, Tingxin; Xu, Yang; Liu, Song; Barmak, Katayun; Watanabe, Kenji; Taniguchi, Takashi; MacDonald, Allan; Shan, Jie; Mak, Kin Fai | Here, we present optical reflection spectroscopy studies on angle-aligned WSe 2/WS 2 bilayers, which form moiré superlattices because of the difference in lattice constant between the two materials. | Session 7: 2D Semiconductors: opto-magnetic properties |

101 | Probing Electronic Structure and Carrier Dynamics in the Ferromagnetic Semiconductor CrSiTe3 | Jnawali, Giriraj; Jackson, Howard; Smith, Leigh; Wilson, Stephen | Here we present transient optical spectroscopy on exfoliated CST nanosheet samples at 300 K as well as at 10 K over an extended photon energy: 0.3 – 1.2 eV. | Session 7: 2D Semiconductors: opto-magnetic properties |

102 | First principles studies of valley splitting in monolayer transition metal dichalcogenides on BiFeO3 | Peterson, Elizabeth; Neaton, Jeffrey | Using first principles density functional theory calculations, we predict that the ferromagnetically-ordered surface of Fe-terminated (111)-BiFeO3 substrates can produce valley splittings in WSe2 an order of magnitude larger than previously proposed magnetic substrates. | Session 7: 2D Semiconductors: opto-magnetic properties |

103 | Non-magnetic Origin of Spin Hall Magnetoresistance in Pt films and Epitaxial NiO/Pt bilayers | Churikova, Alexandra; Bono, David; Neltner, Brian; Scipioni, Larry; Shepard, Adam; Wittmann, Angela; Buettner, Felix; Newhouse-Illige, Ty; Greer, James; Beach, Geoffrey | We suggest that more sophisticated techniques that directly probe the magnetic order are required to infer information about the AF magnetic state in such systems. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

104 | Anisotropic Magnetoresistance and Nontrivial Spin Magnetoresistance in Pt/α-Fe2O3 Bilayers | Yu, Sisheng; Cheng, Yang; Ahmed, Adam; Zhu, Menglin; Hwang, Jinwoo; Yang, Fengyuan | In this work, we observed anomalous Hall effect and anisotropic magnetoresistance in angular dependent magnetoresistance (ADMR) measurements in Pt on antiferromagnetic (AF) α-Fe2O3(0001) epitaxial thin films at 10 K, which provide evidence for the MPE[1]. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

105 | Magnetic anisotropy in a single crystal antiferromagnetic thin film | Siddiqui, Saima; pearson, john; Hoffmann, Axel | In this work, we deposit α-Fe 2O 3 (200 nm)/Pt (6 nm) on (11-20) Al 2O 3. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

106 | Néel vector switching in enhanced-TN magnetoelectric thin films | Mahmood, Ather; Echtenkamp, Will; Wang, Junlei; Binek, Christian | Néel vector switching in enhanced-TN magnetoelectric thin films | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

107 | Voltage Controlled Anisotropy in Boron-doped Cr2O3 thin films | Echtenkamp, Will; Mahmood, Ather; Binek, Christian | Voltage Controlled Anisotropy in Boron-doped Cr2O3 thin films | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

108 | Antiferromagnetic Domain Dynamics in Nickelate Heteorstructures | Lee, Sangjae; Jiang, Juan; Fabbris, Gilberto; Mazzoli, Claudio; Disa, Ankit; Dean, Mark; Walker, Frederick; Ahn, Charles | We investigate how dimensional confinement leads to phase fluctuations in atomically layered (NdNiO 3) m/(NdAlO 3) n heterostructures through x-ray photon correlation spectroscopy (XPCS). | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

109 | Spin transport in antiferromagnetic insulators: progress and challenges | Hou, Dazhi; Qiu, Zhiyong; Barker, Joseph; Yamamoto, Kei; Gomonay, Olena; Saitoh, Eiji | In this talk I would like to introduce our recent progress of spin transport in antiferromagnetic insulators, e.g., the observations of temperature dependence of spin transmission, and spin current switching[2,3]. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

110 | Spin Transport in Multiferroic BiFeO3 thin films | Zhang, Hongrui; Huang, Xiaoxi; Huang, Yen-Lin; Ramesh, Ramamoorthy | We study spin-current transmission in La-doped BiFeO 3 (LBFO) thin films by using a trilayer device that sandwiches a LBFO thin film between a magnetic CoFe and a strong spin orbit coupling SrRuO 3 layer. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

111 | Unleashing antiferromagnetic fluctuations for charge and spin responses of pseudo-spin-half square-lattice | Hao, Lin; Yang, Junyi; Zhang, Han; Meyers, Derek; Suwa, Hidemaro; Wang, Zhentao; Dean, Mark; Batista, Cristian; Liu, Jian | Here we will present a series of exciting findings in pseudo-spin-half square-lattice systems, which are implemented as artificial layered iridates [(SrIrO 3) 1/(SrTiO 3) m] to engage with a staggered magnetic field effect (STMF) due to strong spin-orbit interaction. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

112 | Intrinsic Exchange Bias in Epitaxial CoFe2O4 thin film | Yang, Detian; Xu, Xiaoshan; Yun, Yu | To ascertain the mechanism of IEB, we grew CoFe2O4 thin films epitaxially on sapphire (0001) substrates by pulsed laser deposition and studied its magnetometry by superconducting quantum interference device. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

113 | Fabrication of GeNi2O4, GeCu2O4, and MgCr2O4 Epitaxial Thin Films | Wen, Fangdi; Vasiukov, Denis; Kareev, Mikhail; Liu, Xiaoran; Wu, Liang; Shafer, Padraic; Arenholtz, Elke; Chakhalian, Jak | Here we report on the first growth of the (001)-oriented GeNi 2O 4, (001)-oriented GeCu 2O 4 and (111)-oriented MgCr 2O 4. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

114 | Designing complex exchange interaction pathways in spinel films using entropy stabilization | Ward, Thomas; Mazza, Alessandro; Musico, Brianna; Skoropata, Elizabeth; Sharma, Yogesh; Zhang, Wenrui | We will describe how cation selection can be used to modify the type and strength of exchange interactions present in the crystal lattice. | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

115 | Tunable electronic and magnetic properties in Eu1-xLaxTiO3 (0< x <1) | Shin, Hyungki; Davidson, Bruce; Li, Fengmiao; Liu, Chong; Sutarto, Ronny; Zou, Ke | We explore the magnetic transitions and electronic structures of strained Eu 1-xLa xTiO 3 (0<x<1) grown by oxide molecular beam epitaxy (MBE). | Session 8: Antiferromagnetic Oxide Thin Films for Spintronics |

116 | A Path to the Exascale for Atomistic Simulations with Improved Accuracy, Length and Time Scales | Wood, Mitchell; Thompson, Aidan; Plimpton, Steven; Niklasson, Anders; Perez, Danny | This talk will overview the U.S. Department of Energy* EXAALT (EXascale Atomistics for Accuracy, Length and Time) project and our efforts to provide software tools for MD that not only scale efficiently to huge atom counts, but also enable efficient MD simulations for smaller systems too. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

117 | Accelerating Quantum Molecular Dynamics simulations: Can GPUs really help? | Fattebert, Jean-Luc; Negre, Christian; Mohd-Yusof, Jamal; Adedoyin, Toks; Osei-Kuffuor, Daniel; Mniszewski, Susan | In this talk we will present some software library solutions in development to facilitate porting electronic structure codes to new architectures, as well as parallel strategies and algorithms that can help speed up time-to-solution in real applications. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

118 | Multibillion Atom Molecular Dynamics Simulations of Cellular Membranes | Trebesch, Noah; Tajkhorshid, Emad | To take advantage of this opportunity, we have developed xMAS (E xperimentally-Derived Membranes of Arbitrary Shape) Builder, software designed to turn low resolution EM-based structures of cellular membranes into atomistic models that are suitable for MD. | Session 9: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology |

119 | Unveiling the structural properties of HIV-1 vesicle from atomistic molecular dynamics simulations | Gonzalez, Fabio; Reddy, Tyler; Perilla, Juan | Here, exploiting the advances of molecular modeling, we present the first insights towards the construction of an all-atomistic model of the HIV-1 mature and immature virion. | |

120 | Molecular Understanding of Membranes for the Water-Energy Nexus in the Exascale Realm | Perahia, Dvora; Grest, Gary | Here we will present molecular dynamics simulation results that depict the structured motion and transport in polymeric membranes that consists of units, or blocks, with different chemical structures, tailored into a macromolecule with targeted roles. | |

121 | Multi-GPU parallelization of Deep Potential Molecular Dynamics for high-performance computing | Lu, Denghui; Jia, Weile; Chen, Mohan; Wang, Han; Zhang, Linfeng | In this work, we develop the multi-GPU parallelization for DeePMD-kit [3], an implementation of DPMD, and optimize the workflows when the package interfaces with LAMMPS and TensorFlow. | |

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

123 | Exascale-ready neural network interatomic potentials with CabanaMD | Reeve, Sam; Desai, Saaketh; Belak, James | In the drive towards exascale computing, new hardware and software technologies are enabling more complex, accurate, and expensive models, but only with rethinking of algorithms, communication patterns, and data layouts. | |

124 | DOE Software Center for Non-perturbative Studies of Functional Materials Under Non-equilibrium Conditions (NPNEQ) | Ogitsu, Tadashi; Andrade, Xavier; Correa, Alfredo; Tan, Liang; Prendergast, David; Pemmaraju, Sri Chaitanya Das; Lindenberg, Aaron | In this presentation, we will introduce the software center, NPNEQ, where the open-source real-time time-dependent density-functional-theory (RT-TDDFT) code is being developed. | |

125 | Towards fast and accurate exascale density functional theory calculations using DFT-FE — a massively parallel real-space code using adaptive finite-element discretization | Das, Sambit; Motamarri, Phani; Gavini, Vikram | In this talk, we present a significant advance in the state-of-the-art for accurate DFT calculations -via- the development of DFT-FE, that has enabled fast, scalable and accurate large-scale DFT calculations on material systems with tens of thousands of electrons. | |

126 | Massively-Parallel Real-Time TDDFT Simulations of Electronic Stopping in Solvated DNA under Proton Irradiation | Yost, Dillon; Yao, Yi; Shepard, Chris; Kanai, Yosuke | We discuss massively-parallel real-time, time-dependent density functional theory (RT-TDDFT) simulations for investigating electronic stopping in DNA solvated in water. | |

127 | Spatiotemporal Mapping of Polymer Dynamics | Ma, Jihong; Carrillo, Jan-Michael; Sumpter, Bobby; Wang, Yangyang | In this talk, we demonstrate a novel approach to resolve the fine spatiotemporal features of entangled polymer dynamics, by leveraging the computational resources at the Oak Ridge Leadership Computing Facility. | |

128 | Towards adaptive exascale workflows for simulating long timescales | Ossyra, John; Sedova, Ada; Smith, Jeremy | We present a highly scalable workflow software, AdaptiveMD, that implements a massively parallel adaptive-sampling algorithm to build a Markov-state model of long-timescale biomolecular kinetics. | |

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

130 | Enabling First Principles Multiscale-Multiphysics Simulations of Complex Thermo-Fluid Systems Through Exascale Computing | Oefelein, Joseph; Schau, Kyle; Sankaran, Ramanan | This presentation will highlight the inherent challenges associated with porting complex multiphysics solvers to these architectures and the approach taken to achieve optimal performance using the RAPTOR code framework developed by Oefelein et al. as an example application. | |

131 | Generating a Comprehensive Map of Cancer Morphology in Whole Slide Tissue Specimens | Saltz, Joel; Gupta, Raj; Samaras, Dimitris; Hou, Le; Le, Han; Abousamra, Shahira; Batiste, Rebecca; Zhao, Tianhao; Zhang, Jingwei; Chen, Chao; Kurc, Tahsin | Advanced imaging technologies can capture extremely high-resolution images of tissue specimens, and quantitative analyses of cancer morphology using these images have shown value in a variety of correlative and prognostic studies. | |

132 | Operator Dynamics in Quantum Circuits with Subsystem Symmetry | Iaconis, Jason; Vijay, Sagar; Nandkishore, Rahul | I will discuss approaches we may take to simulate such quantum dynamics numerically in higher dimensional systems. | |

133 | Radiation-matter interaction in graphene molecules: implementation on Geant 4 and computational simulations | Vidal, Carlos; Prias, John; Ariza, Hernando | A method for computational reconstruction of UV-Vis spectra was proposed. | |

134 | ExaTN – A Scalable Exascale Math Library for Hierarchical Tensor Network Representations and Simulations in Quantum Many-Body Theory and Beyond | Liakh, Dmitry; Dumitrescu, Eugen; Alvarez, Gonzalo; Mintz, Tiffany; McCaskey, Alexander | To address this need, we develop ExaTN: A scalable math library for processing hierarchical tensor representations. | |

135 | Porting ITensor to Julia | Fishman, Matthew; Hyatt, Katharine; Stoudenmire, Miles | In this talk, we present ITensors.jl, a ground-up rewrite of the C++ ITensor library in Julia. | |

136 | Breaking the entanglement barrier: Tensor network simulation of quantum transport | Zwolak, Michael; Rams, Marek | Here, we show that for quantum transport – one of the most important cases of this failure – the fundamental issue is the canonical basis in which the scenario is cast: When particles flow through an interface, they scatter, generating a "bit" of entanglement between spatial regions with each event. | |

137 | Accelerate Science on Perlmutter with NERSC | Yang, Charlene; Deslippe, Jack | This talk will give an overview of its architectural details and discuss what Perlmutter can offer to the scientific community especially to Material Science and Chemistry. | |

138 | Central Moment Lattice Boltzmann Method with Fokker-Planck Guided Collision for Non-Equilibrium Flows | Schupbach, William; Premnath, Kannan; Hajabdollahi, Farzaneh | We propose a central moment LBM from a different perspective, where its collision operator is constructed by matching the changes in different discrete central moments under collision to the changes in the corresponding continuous central moments as given by the Fokker-Planck (FP) collision model of the Boltzmann equation. | |

139 | Nonlocal Coulomb interaction and spin freezing crossover: A route to valence-skipping charge order | Ryee, Siheon; Sémon, P.; Han, Myung Joon; Choi, Sangkook | Here we study a three-orbital model with 1/3 filling (two electrons per site) including the intersite Coulomb interaction V. Using the GW plus extended dynamical mean-field theory, the valence-skipping charge order transition is shown to be driven by V. Most interestingly, the instability to this transition is significantly enhanced in the spin-freezing crossover regime, thereby lowering the critical V to the formation of charge order. | |

140 | Improved methods for demonstrating that AKLT systems are gapped | Pomata, Nicholas; Wei, Tzu-Chieh | We examine recent advancements in proving the gaps of AKLT systems [1,2], in particular those proposed by Abdul-Rahman et al. [1], which we have later extended so that it can be applied numerically in more general settings. | |

141 | Accelerating Large-Scale GW Calculations on Hybrid GPU-CPU Systems | Del Ben, Mauro; Yang, Charlene; Louie, Steven; Deslippe, Jack | This talk showcases the various techniques used to accelerate the Material Science code BerkeleyGW on hybrid architectures targeting to accelerate large scale simulations with thousands of atoms. | Session 10: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |

142 | Accuracy limits of quantum Monte Carlo in the weak-interaction limit | Fanta, Roman; Dubecky, Matus | Accuracy limits of quantum Monte Carlo in the weak-interaction limit | Session 10: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |

143 | Simulating realistic features of chemical and materials systems with massively parallel many-body perturbation theory calculations | Vigil-Fowler, Derek; Clary, Jacob; Musgrave, Charles; Holder, Aaron | In this talk we will discuss our work on simulating the electrochemical oxygen reduction reaction (ORR) on a system of FeN 4clusters in graphene using the many-body random phase approximation (RPA) and including the effects of zero-point energy, vibrational entropy, solvation, and applied bias. | Session 10: Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology |

144 | Large temperature sensitivity of optical emission via synergy of Raman and photoluminescence effects in BaTiO3-based phosphor | DE, ARNAB; Ranjan, Rajeev | Here we propose a new strategy for achieving high temperature sensitivity by considering a twin combination of Raman and PL spectrum of the phosphor material, and by introducing Raman-PL-intensity ratio ( RPIR) as a parameter for measuring relative temperature sensitivity( Sr). | |

145 | NWChemEx – Computational Chemistry for the Exascale Era | van Dam, Hubertus; Apra, Edoardo; Bair, Raymond; Boschen, Jeffery; Bylaska, Eric; De Jong, Wibe; Dunning, Thomas; Govind, Niranjan; Harrison, Robert; Keipert, Kristopher; Kowalski, Karol; Krishnamoorthy, Sriram; Kumar, Suraj; Mutlu, Erdal; Palmer, Bruce; Panyala, Ajay; Peng, Bo; Richard, Ryan; Straatsma, T; Valeev, Edward; Valiev, Marat; Williams-Young, David; Yang, Chao; Windus, Theresa | We focus on overcoming the limitations of NWChem’s design. | |

146 | Accessible and collaborative web interface for HPC materials simulations | Bazhirov, Timur | We outline the concept for the creation of a web-enabled infrastructure for predictive theory and modeling [2] able to facilitate access to, coordination and sharing of information and data produced by scalable codes adapted for exascale computing. | |

147 | Large-scale many-body perturbation theory calculations on leadership class facilities | Govoni, Marco; Ma, He; Gygi, Francois; Galli, Giulia | We will present new functionalities enabled by the concurrent use of WEST and the Qbox code [http://qboxcode.org], with focus on interoperability paradigms. | |

148 | Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo | Chen, Siyuan; Motta, Mario; Ma, Fengjie; Zhang, Shiwei | We present accurate electronic densities for several prototypical solids, including the ionic crystal NaCl, covalent-bond semiconductor Si, and metalic Cu. | |

149 | A pseudo-BCS wavefunction from density matrix decomposition – application in auxilary-field quantum Monte Carlo | Xiao, Zhi-Yu; Shi, Hao; Zhang, Shiwei | We present a method to construct BCS-like (pseudo-BCS) wave functions from the one-body density matrix. | |

150 | Electronic band gaps from Quantum Monte Carlo methods | Yang, Yubo; Gorelov, Vitaly; PIERLEONI, CARLO; Ceperley, David; Holzmann, Markus | We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. | |

151 | RuCl3 electronic structure by quantum Monte Carlo | Annaberdiyev, Abdulgani; Melton, Cody; Clay, Raymond; Shulenburger, Luke; Wang, Guangming; Mitas, Lubos | In particular, we attempt to understand the role of electron correlations as they affect the ground and excited states. | |

152 | Heavy-atom systems in quantum Monte Carlo: pseudopotentials and beyond | Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody; Bennett, Michael; Shulenburger, Luke; Mitas, Lubos | We study the electronic structure of selected systems with heavy atoms such as Ru, Ir, Pb, Bi and I, using quantum Monte Carlo (QMC). | |

153 | Mitigating the Sign Problem Through Basis Rotations | Levy, Ryan; Clark, Bryan | In this talk, we show how to use sign-free quantum Monte Carlo simulations to minimize the effect of the sign problem by optimizing over the choice of basis on large two-dimensional systems. | |

154 | Towards Exascale Electronic Structure and Quantum Transport Calculations | Bernholc, Jerry | We have developed an open-source code that discretizes the DFT equations on real-space grids that are distributed over the nodes of a massively parallel system via domain decomposition. | |

155 | Towards first-principles design of quantum devices | Jakowski, Jacek; Bernholc, Jerry; Yoon, Mina; Lingerfelt, David; Lu, Wenchang; Briggs, Emil | We discuss the implementation of time-dependent electron dynamics in the real-space multigrid (RMG) density functional theory software package. | |

156 | GPU-Acceleration of the ELPA2 Distributed Eigensolver for Applications in Electronic Structure Theory | Yu, Victor; Moussa, Jonathan; Blum, Volker | We here present GPU-oriented optimizations of the ELPA two-stage tridiagonalization eigensolver (ELPA2). | |

157 | Driving exascale computational science with AiiDA | Huber, Sebastiaan; Pizzi, Giovanni; Marzari, Nicola | Therefore, we have developed a comprehensive, robust, open source, high-throughput infrastructure AiiDA (http://aiida.net) dedicated to address the challenges in automated workflow management and data provenance storage. | |

158 | DMFTwDFT: A free-license DMFT package interfaced with various DFT implementations | Park, Hyowon; Singh, Vijay; Herath, Uthpala; Wah, Benny; Liao, Xingyu; Romero, Aldo | In this talk, we present an open-source computational package (DMFTwDFT) combining DMFT with various DFT codes interfaced to a Wannier90 package for adopting maximally localized Wannier functions as local orbitals to describe a correlated subspace. | |

159 | Scaling and Performance of Real-Space Electronic Structure Calculations on Exascale Architectures | Briggs, Emil; Lu, Wenchang; Bernholc, Jerry | We will discuss efficient and scalable implementation of distributed data flow and key electronic structure algorithms on exascale class machines in RMG, as well as methods for addressing MPI scalability constraints and data bottlenecks. | |

160 | From LSMS to MuST: Large scale first principles materials calculations at the exascale | Eisenbach, Markus; Liu, Xianglin; Odbadrakh, Khorgolkhuu; Wang, Yang | We present recent advances in our Locally-selfconsistent Multiple Scattering (LSMS) code for scalable first principles density functional calculations of materials. | |

161 | Mixed precision sampling of quantum states of matter | Maier, Thomas; Balduzzi, Giovanni; Haehner, Urs; Li, Ying Wai; Chatterjee, Arghya; D’Azevedo, Ed | In materials science, they provide an important framework to unravel the mechanisms that give rise to complex behavior and different quantum states of matter. | |

162 | Towards finite-temperature tensor network simulations of the two-dimensional Hubbard model | Wietek, Alexander; Stoudenmire, Miles | We demonstrate how the METTS algorithm in combination with modern time-evolution algorithms for matrix-product states, like the time-dependent variational principle (TDVP) method, allows simulating the Hubbard model at finite temperature for cylinder geometries approaching the two-dimensional limit. | |

163 | Comparison of systematically improvable DMC and AFQMC for condensed matter | Benali, Anouar; Malone, Fionn; Morales, Miguel; Shulenburger, Luke | In this work we assess the cost and feasibility of determining exact total energies for solid state Hamiltonians by studying primitive cells of four representative materials, Al, LiF, C and TiO2. | |

164 | Quantum Monte Carlo with orbital optimization applied on solids | Luo, Ye | Thus, we enable orbital optimization schemes like mixing occupied and unoccupied orbitals or directly optimizing orbital shapes and study their strength and weakness on solid state systems. | |

165 | Auxiliary-Field Quantum Monte Carlo Applied to Correlated Materials | Malone, Fionn; Lee, Joonho; Zhang, Shuai; Morales, Miguel | In this talk we investigate the application of auxiliary-field quantum Monte Carlo (AFQMC) to correlated materials. | |

166 | Magnetic and charge orders in the ground state of the 2D repulsive Hubbard model | Xu, Hao; Qin, Mingpu; Shi, Hao; He, Yuan-Yao; Zhang, Shiwei | Using the auxiliary field quantum Monte-Carlo (AFQMC) method combined with a self-consistent constraint [1], we systematically study the ground state of the two-dimensional repulsive Hubbard model as a function of doping and interaction strengths. | |

167 | Origin of Metal–Insulator Transition in n-doped ABO3 Perovskite Metals | Hu, Guoxiang; Bennett, Chandler; Lu, Qiyang; Heinonen, Olle; Kent, Paul; Lee, Ho Nyung; Krogel, Jaron; Ganesh, Panchapakesan | In this work, we use ab-initio density functional theory (DFT), DFT+U, DFT+hybrid as well as many-body quantum Monte Carlo (QMC) calculations to shed light on the hypothesis, with comparison to experiments where possible. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

168 | Pressure-induced metal-insulator transition in degenerately doped ferroelectrics | Xia, Chengliang; Chen, Yue; Chen, Hanghui | We perform first-principles calculations to study oxygen vacancies in two important types of ferroelectric oxides (LiNbO 3 as the prototype of R3c-type ferroelectrics and BaTiO 3 as the prototype of perovskite-type ferroelectrics). | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

169 | Can free charge carriers enhance polarization? | Li, Shutong; Birol, Turan | In this talk we show, by using first principles calculations, that ferroelectric polarization can actually be strengthened by introduction of free carriers in a series of oxide ferroelectrics. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

170 | Dielectric Conduction in the Post-breakdown Region Predicted Using a Charge Transport Model | Xu, Yueming; Plawsky, Joel; Lu, Toh-Ming | A Charge Transport Model was developed originally in our group to predict time-dependent dielectric breakdown (TDDB) in the back end of line (BEOL) interconnects. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

171 | A high-throughput search of antiferroelectric perovskites. | Aramberri, Hugo; Iniguez, Jorge | A high-throughput search of antiferroelectric perovskites. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

172 | Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions | Lin, Ling-Fang; Zhang, Yang; Moreo, Adriana; Dagotto, Elbio; Dong, Shuai | For dioxydihalides MO 2X 2 monolayers, we predict that they should display noncollinear ferrielectricity, induced by competing ferroelectric and antiferroelectric softmodes [1]. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

173 | A room-temperature ferroelectric semimetal | Sharma, Pankaj | Here, we provide evidence that native metallicity and ferroelectricity coexist in bulk crystalline van der Waals WTe 2. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

174 | The Role of Oxide Surface Structure and Polarity in Flexoelectricity | Mizzi, Christopher; Marks, Laurence | Using density functional calculations, we compare the flexoelectric response of a number of low-energy (100) SrTiO 3 reconstructions to assess the impact of surface stoichiometry and periodicity on flexoelectricity. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

175 | Uniqueness of the Polarization in Crystals and Nanostructures | Sen, Shoham; Wang, Yang; Sharma, Pradeep; Dayal, Kaushik | We examine this issue using a rigorous approach based on the framework of two-scale convergence. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

176 | Multiferroic Quantum Criticality | Narayan, Awadhesh | I will describe the associated experimental signatures and material systems to realize it, and highlight possible future directions. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

177 | Dynamical hybrid improper ferroelectricity in incipient ferroelectric SrTiO3 | Gu, Mingqiang; Rondinelli, James | With the fitted coupling coefficients, we estimate the time evolution of the inversion symmetry lifting and compare our model with the experimental results. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

178 | Multiferroic Switching Dynamics in BiFeO3 | Parsonnet, Eric; Huang, Yen-Lin; Lin, Chia-Ching; Gosavi, Tanay; Qualls, Alexander; Young, Ian; Martin, Lane; Bokor, Jeffrey; Ramesh, Ramamoorthy | We study to what extent multiferroic switching conforms to existing models for classical ferroelectric switching and analyze deviations in the context of magnetoelectric coupling. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

179 | Multiferroic LuFeO3 on GaN, Studies of Band Offsets and a Polar-Polar Interface | Casamento, Joseph; Schlom, Darrell; Xing, Huili; Jena, Debdeep | Here, we report the molecular beam epitaxy (MBE) growth, ferroelectricity, and band offsets of hexagonal LuFeO 3 on GaN. | Session 11: Carriers in Ferroelectrics and Multiferroic Quantum Criticality |

180 | Electric-field control of emergent chirality in PbTiO3/SrTiO3 superlattices | McCarter, Margaret; Das, Sujit; Klewe, Christoph; Donoway, Elizabeth; Shafer, Padraic; Van der Laan, Gerrit; Martin, Lane; Ramesh, Ramamoorthy | In this talk, I will discuss how resonant soft X-ray diffraction (RSXD) can be used to study chirality in the emergent polarization textures (polar vortices and skyrmions) that form in PbTiO 3/SrTiO 3 superlattices. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

181 | Atomic Structure Underlying Vortex Polarization Domains in Hexagonal RMnO3 | Liu, Sizhan; Newville, Matthew; Lanzirotti, Antonio; Cheong, Sang-Wook; Tyson, Trevor | Atomic Structure Underlying Vortex Polarization Domains in Hexagonal RMnO3 | Session 12: Chiral and Polar Structures in Thin Film Oxides |

182 | Negative capacitance in polar skyrmions | Das, Sujit; Hong, Zijian; Stoica, Vladimir A; Gonçalves, Mauro A. P.; Parsonnet, Eric; Saremi, Sahar; McCarter, Margaret; Reynoso, Armando; Meyers, Derek; Ravi, Vishal; Zhou, Hua; Zhang, Zhan; Wen, Haidan; Gómez-Ortiz, Fernando; Garcia-Fernandez, Pablo; Bokor, Jeffrey; Iniguez, Jorge; Freeland, John; Junquera, Javier; Chen, Long Q.; Salauddin, Sayeef; Martin, Lane; Ramesh, Ramamoorthy | A large, electric-field tunable negative permittivity provides a fundamental framework to enable novel low-power electronics. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

183 | Polar Domains in Strained SrTiO3 Films | Salmani-Rezaie, Salva; Ahadi, Kaveh; Stemmer, Susanne | We report on the microscopic mechanisms of how the incipient ferroelectric SrTiO 3 transforms into a ferroelectric by epitaxial strain. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

184 | Strain-Induced Ferroelectricity in Freestanding SrTiO3 Membranes | Xu, Ruijuan; Huang, Jiawei; Barnard, Ed; Hong, Seung Sae; Wong, Ed; Harbola, Varun; Singh, Prastuti; Wang, Bai Yang; Liu, Shi; Hwang, Harold | Here we utilize freestanding crystalline membranes to extend the lattice control of ferroelectric ordering in SrTiO 3. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

185 | Manipulation of superdomains in Pb(Zr0.2Ti0.8)O3 epitaxial films grown on SrTiO3 (110) substrates | Chen, Yi-Chun; Liu, Heng-Jui; Liu, Yu-Chen; Xie, Meng-Xun; Li, Yu-Huai; Ho, Sheng-Zhu; Chou, Yi-Chia; Chu, Ying-Hao; Yang, Jan-Chi | In this study, we found a superdomain structure existing the epitaxial PZT films when grown on the (110)-oriented SrTiO 3 (STO). | Session 12: Chiral and Polar Structures in Thin Film Oxides |

186 | Low-temperature synthesis of BaTiO3 thin film by molecular beam epitaxy | Shin, Yeongjae; Jiang, Juan; Jia, Yichen; Walker, Frederick; Ahn, Charles | We describe our synthesis of BaTiO 3 thin films by molecular beam epitaxy at various temperatures and find that coherently strained BaTiO 3 can be grown at a temperature as low as 280 °C. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

187 | Monoclinic Phase and Interphase Boundaries in Perovskite Ferroelectrics | Liebsch, Tyler; Sobolev, Vladimir | The temperature intervals of phase coexistence, including the recent experimentally observed monoclinic phase, in ferroelectric BaTiO 3 have been investigated using the Landau-Ginzburg-Devonshire phenomenological approach. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

188 | Surface Proximity Effect, Imprint Memory of Ferroelectric Twins, and Tweed in the Paraelectric Phase of BaTiO3 | Barrett, Nicholas; Mathieu, Claire; Lubin, Christophe; Gemeiner, Pascale; Dkhil, Brahim; Salje, Ekhard | We present a PEEM study of the evolution of the domain structure in BaTiO 3(001) through the phase transition. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

189 | Coherent Acoustic Phonons and Ultrafast Carrier Dynamics in BaTiO3-BiFeO3Films and Nanorods | Herath Mudiyanselage, Rathsara; Magill, Brenden; Khodaparast, Giti; Stanton, Christopher; Holleman, Jade; McGill, Stephen; Kang, Min-Gyu; Kang, Han-Byul; Priya, Shashank | We performed two-color (400 nm pump, 800 nm probe) time resolved transient reflectivity measurements of (1-x) BaTiO 3 -(x) BiFeO 3, with x = 0.725 and BaTiO 3-BiFeO 3 nanorods. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

190 | Understanding the ferroelectric switching in freestanding BiFeO3 films | Shi, Qiwu; Huang, Yen-Lin; Zhang, Hongrui; Huang, Xiaoxi; Das, Sujit; Ramamoorthy, Ramesh | In this work, we design the freestanding BiFeO 3 films for elucidating the ferroelectricity without the “clamping effect” from substrate. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

191 | Manipulation of spin and the effective spin-orbit coupling in complex oxides | Huang, Weichuan; Das, Sujit; Chatterjee, Ruchira; Inzani, Katherine; Sheridan, Evan; Griffin, Sinéad; Laguta, Valentin; Huang, Yen-Lin; Zhang, Hongrui; Ramesh, Ramamoorthy | Using Fe-doped PbTiO 3 (Fe-PTO) as a model system, we present a systematic study of the thickness, temperature and electric field-dependent spin manipulations and spin-orbit coupling (SOC) effect in dilute magnetic ferroelectrics. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

192 | Octahedral rotations in Ruddlesden-Popper layered perovskites under pressure from first principles | Poyyapakkam Ramkumar, Sriram; Nowadnick, Elizabeth | Here, we use density functional theory calculations to investigate the pressure response of several A 3B 2O 7 layered pervoskites. | Session 12: Chiral and Polar Structures in Thin Film Oxides |

193 | Physics in the History of Computing: A Case Study from NSF | Freeman, Peter | Physics in the History of Computing: A Case Study from NSF | Session 13: Computation in the History of Physics |

194 | On the status of Landauer’s principle | Robertson, Katherine | In this talk, I clarify the status of Landauer’s principle. | Session 13: Computation in the History of Physics |

195 | Simulation Model Skill in Cosmology. | Winsberg, Eric | I review some of the problems cosmologists have solved or hope to solve using computer simulation, and examine some of problems and successes that have emerged. | Session 13: Computation in the History of Physics |

196 | Cosmology in Silico | Gueguen, Marie | In this talk, I present a new method for evaluating the reliability of cosmological simulations, based on the reasoning of these astrophysicists who have contested traditional procedures for verifying simulations. | Session 13: Computation in the History of Physics |

197 | Computationally driven discovery of new borides in the ternary Li-Ni-B system | Zaikina, Julia | Here we report on two novel lithium nickel boride polymorphs RT-LiNiB and HT-LiNiB with layered crystal structures. | Session 14: Computational Design and Discovery of Novel Materials |

198 | Corrosion-resistant magnesium alloy design based on the first-principles calculation | Wang, Yaowei; Xie, Tian; Luo, Zhe; Zhu, Hong; Zeng, Xiaoqin | In this study, a semi-empirical model was proposed based on the first principles calculation to analyze the galvanic corrosion behaviour. | Session 14: Computational Design and Discovery of Novel Materials |

199 | Automation of the first-principles calculation to search functional materials in high entropy alloys | Kino, Hiori; Fukushima, Tetsuya; Chiyo, Toyohiro | We will introduce a newly developed scientific workflow to converge the electric structure self-consistently and to estimate physical properties of random alloys automatically in the first-principles calculation, KKR-CPA. | Session 14: Computational Design and Discovery of Novel Materials |

200 | Route to Room-temperature Superconductivity in Ternary Hydrides at Extreme Pressures | Sun, Ying; Lv, Jian; Xie, Yu; Liu, Hanyu; Ma, Yanming | Here, we identify an alternative clathrate structure in ternary Li 2MgH 16 with a remarkably high estimated T c of ~473 K at 250 GPa, which may allow us to obtain room-temperature or even higher-temperature superconductivity. | Session 14: Computational Design and Discovery of Novel Materials |

201 | Material design of indium iodine compounds | Kang, Chang-Jong; Kotliar, Gabriel | We apply material design methodology and find a new indium iodine compound, CsInI3, which is thermodynamically stable but is not reported in Inorganic Crystal Structure Database (ICSD) yet. | Session 14: Computational Design and Discovery of Novel Materials |

202 | A MoON Race: Computational Design of a Heteroanionic Metal-Insulator Transition Compound Molybdenum Oxynitride. | Walters, Lauren; Szymanski, Nathan; Puggioni, Danilo; Rondinelli, James | Using symmetry principles and electronic structure calculations we designed a novel metal-insulator transition (MIT) compound MoON. | Session 14: Computational Design and Discovery of Novel Materials |

203 | From materials discovery to solar cells: LaYS3 as a product of the computation/experiment loop | Crovetto, Andrea; Nielsen, Rasmus; Pandey, Mohnish; Jacobsen, Karsten; Hansen, Ole; Seger, Brian; Chorkendorff, Ib; Vesborg, Peter | In this contribution, we will use our work on LaYS 3 to reflect upon challenges and opportunities in the much-cherished computation/experiment loop for the discovery new materials. | Session 14: Computational Design and Discovery of Novel Materials |

204 | Ab initio prediction of Metal Organic Frameworks | Darby, James; Arhangelskis, Mihails; Katsenis, Athanassios; Marrett, Joseph; Friščić, Tomislav; Morris, Andrew | We use the Ab Inito Random Structure Searching 1 method and introduce a new approach for generating trial crystal structures from molecular fragments 2. | Session 14: Computational Design and Discovery of Novel Materials |

205 | Predicting the phase stability of high entropy oxides | Pitike, Krishna Chaitanya; Bridges, Craig; Bo, Jiang; Page, Katharine; Cooper, Valentino | Complementing these endeavors, the current work explores a method for calculating the stability of high entropy oxides – compounds in which one cation-site is randomly and equally occupied by five chemical species – through a collaborative computational and experimental efforts. | Session 14: Computational Design and Discovery of Novel Materials |

206 | Theoretical and computational methods for accelerated materials discovery | Zarkevich, Nikolai; Johnson, Duane | Predicting properties of materials and phase transformation using theoretical and computational multi-scale methods involving artificial intelligence and machine learning is important and highly rewarding. | Session 14: Computational Design and Discovery of Novel Materials |

207 | Stabilities and electronic structures of XYZ2 thermoelectric materials | Ke, Liu; Xiaomeng, Cai; Zhu, Hong | We find compounds with larger X ionic radius have P3m1 space group with X ion in octahedral interstices, while smaller X ionic radius favors a tetrahedral site occupation with a space group of the compound of I-42d. | Session 14: Computational Design and Discovery of Novel Materials |

208 | The analytic metric for geometric series diffraction from icosahedral quasicrystals | Bourdillon, Antony | The analytic metric for geometric series diffraction from icosahedral quasicrystals | Session 14: Computational Design and Discovery of Novel Materials |

209 | Elucidating the role of anharmonic effects in understanding oxidation of methane | Bhumla, Preeti; Bhattacharya, Saswata | We have employed a robust methodological approach that integrates various levels of theory combined into one multi-scale simulation. | Session 14: Computational Design and Discovery of Novel Materials |

210 | Creating Novel Magnetic Compounds with Complementary Experimental and Computational Methods | Balasubramanian, Balamurugan; Sellmyer, David | This talk will focus on the development of novel magnetic compounds with high magnetocrystalline anisotropy, magnetization, and Curie temperature by combining experiments, an adaptive genetic algorithm search, and electronic-structure calculations. | Session 14: Computational Design and Discovery of Novel Materials |

211 | A high throughput workflow for magnetic ferroelectrics from first-principles | Mack, Stephanie; Smidt, Tess; Griffin, Sinéad; Neaton, Jeffrey | Comparison to known multiferroics will be discussed, and we will classify the most promising candidate materials to aid future synthesis efforts. | Session 14: Computational Design and Discovery of Novel Materials |

212 | Generating a database of predicted ground-state magnetic orderings of inorganic crystalline materials suitable for high-throughput screening applications | Horton, Matthew; Persson, Kristin | Since 2011, The Materials Project has offered an open-access database of inorganic crystalline materials and their associated properties as calculated by Density Functional Theory. | Session 14: Computational Design and Discovery of Novel Materials |

213 | Machine-learning Assisted Prediction of Magnetic Double Perovskites | Saha-Dasgupta, Tanusri; Halder, Anita; Ghosh, Aishwaryo | In the present study, we use a combination of computational tools; machine learning technique for screening of stable candidates, evolutionary algorithm for crystal structure determination, and first-principles calculations for characterization of electronic and magnetic states, to make predictions on a set of new magnetic double-perovskites of composition A 2BB’O 6. | Session 14: Computational Design and Discovery of Novel Materials |

214 | First-principles design of solid-state hydrogen electrolytes | Rowberg, Andrew | We identify the alkali metal dopants that are most ideal for incorporating oxygen vacancies, while avoiding harmful compensation effects. | Session 14: Computational Design and Discovery of Novel Materials |

215 | Atomistic Kinematics of Carbon Diffusion and Clustering in BCC Fe with Point Defects | Nguyen, Tien Quang; Sato, Kazunori; Shibutani, Yoji | Here, we studied these phenomena using multi-scale approach. | Session 14: Computational Design and Discovery of Novel Materials |

216 | First-principles Study of Large Seebeck Coefficients in Fe-doped Si-Ge Alloys | Yamada, Ryo; Masago, Akira; Fukushima, Tetsuya; Shinya, Hikari; Nguyen, Tien Quang; Sato, Kazunori | In this work, therefore, the impurity state in the Fe-doped Si-Ge alloys is calculated from an electronic band structure calculation, and the reported large Seebeck coefficient is reproduced with the use of the linear response theory. | Session 14: Computational Design and Discovery of Novel Materials |

217 | Assessing Aqueous Stability of Nonequilibrium Nickel Chromium Oxides from First Principles | Mullin, Kathleen; Waters, Michael; Rondinelli, James | In order to better understand the formation of this nonequilibrium oxide, we use ab-initio Density Function Theory calculations to parameterize a cluster expansion model of the Ni-Cr-O system as a function of Cr and Ni content. | Session 14: Computational Design and Discovery of Novel Materials |

218 | Influence of cation site disorder in ZnGeN2 on electronic properties | Cordell, Jacob; Pan, Jie; Melamed, Celeste; Tucker, Garritt; Tamboli, Adele; Lany, Stephan | We identify an order-disorder transition at an effective temperature of 2500K (achievable using nonequilibrium synthesis), where the local environment of nitrogen changes from exclusively 2:2 Zn:Ge coordination to the inclusion of higher energy motifs. | Session 14: Computational Design and Discovery of Novel Materials |

219 | Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system | Lany, Stephan; Pan, Jie; Cordell, Jacob; Tucker, Garritt; Zakutayev, Andriy; Tamboli, Adele | We here present a new condensed-matter phase which is a disordered solid solution but offers many ordered line-compound features. | Session 14: Computational Design and Discovery of Novel Materials |

220 | The design of disordered three-dimensional auxetic networks | Shen, Meng; Reyes-Martinez, Marcos; Chan, Edwin; Soles, Christopher; Pashine, Nidhi; Nagel, Sidney; Jaeger, Heinrich; De Pablo, Juan | Here we propose computational strategies for the systematic design of disordered three-dimensional auxetic networks. | Session 14: Computational Design and Discovery of Novel Materials |

221 | Computational Discovery at the Interface of Chemistry and Materials: 1D Carbon Nanothreads and 2D Polar Metals | Crespi, Vincent; Wang, Yuanxi; Chen, Bo; Wang, Tao; Nayir, Nadire; Zheng, Boyang; van Duin, Adri; Hoffmann, Roald | In both cases, predictive computational theory can provide strong guiding principles. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

222 | Robust Half-Metallicity and Perfect Spin Filtering in 2D oxide layer | Hashmi, Arqum; Nakanishi, Kenta; Farooq, Muhammad; Ono, Tomoya | We use first-principles calculations to demonstrate the transition metal oxide monolayer (ML) of Cr 2O 3 as an ideal candidate for next-generation spintronics applications. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

223 | Giant polarization charge density at ScN/GaN interfaces | Adamski, Nicholas; Dreyer, Cyrus; Van de Walle, Chris | Using density functional theory and the Berry-phase method, we examine the formal polarization of rocksalt ScN along the [111] direction, finding a polarization discontinuity of -1.358 Cm -2. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

224 | Quasi-Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis and Application | Hemmat, Zahra; Cavin, John; Ahmadiparidari, Alireza; Ruckel, Alexander; Cho, Sung; Klie, Robert; Mishra, Rohan; Salehi-Khojin, Amin | To guide the synthesis of such alloys, we present ab-initio calculations of equilibrium phase diagrams for 25 TMDC alloys: M 1-x M’xX 2 and MX 2(1-x) X’ 2x ( M,M’= V, Nb, Ta, Mo, W; X,X’= S, Se). | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

225 | First-principles prediction of optomechanically controlling phase transition of IV-VI semiconductors | Zhou, Jian | We will give a few examples of such ultrafast diffusionless martensitic phase transition in various materials. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

226 | Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides | Hu, Guoxiang; Pham, Anh; Fung, Victor; Sang, Xiahan; Unocic, Raymond; Ganesh, Panchapakesan | Here, we develop a high-throughput ab initio based computational approach to shed light on this. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

227 | Hybrid assemblies of two-dimensional octagonal monolayers of C and BN | Gaikwad, Prashant; Kshirsagar, Anjali | Present work has established octagonal ring as a basic unit to form 1D, 2D and 3D materials of groups IV, III-V and II-VI. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

228 | Theoretical studies on excitonic and half-metallic properties in 2D chalcogenides | Zou, Xiaolong; Luo, NanNan; Zhang, Shuqing | In this talk, I will present theoretical investigation on two classes of chalcogenides with interesting properties, i.e., the saddle-point excitons and half-metallicity. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

229 | New 2D massless Dirac fermion systems and quantum spin Hall insulators based on sp–sp2 carbon sheets | Park, Minwoo; Kim, Youngkuk; Lee, Hoonkyung | This discovery has initiated new research efforts to study the QSH effect on its application for quantum computing and spintronics. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

230 | A first principle study on the role of Li intercalation in the structural transition from a few-layer black to blue phosphorene | Musa, Md Rajib khan; Yu, Ming | A first principle study on the role of Li intercalation in the structural transition from a few-layer black to blue phosphorene | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

231 | The role of Configurational entropy in real time mass sensing. | Adhikari, Sudeep; Beach, Kevin | We present a theoretical framework for determining the mass de- posited on a mechanical resonator subject to a flux of incoming particles of a single species. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

232 | A Computational Study of Layered Sulfides for CO2 Reduction Photocatalysts | Yu, Hao; Peterson, Elizabeth; Neaton, Jeffrey | For the identified materials, we perform HSE06 band edge calculations. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

233 | Stabilized Penta-silicene: An Elemental Ferroelectric Material with High Curie Temperature | Guo, Yaguang; Wang, Qian | Using first-principles calculations and a thorough analysis of its imaginary frequencies, we show that penta-silicene can be made dynamically stable by tilting the Si dimers to reduce the Coulomb repulsion between them. | Session 15: Computational Design and Discovery of Novel Materials: 2D and Layered Materials |

234 | New tools for detecting strong correlation in automated transition metal complex screening | Liu, Fang; Duan, Chenru; Kulik, Heather | There are several prominent challenges in conducting quantum chemistry studies of transition metal complexes: generation of molecule structure, selection of electronic structure method, workflow control, and post-processing of simulation results. | Session 16: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |

235 | High-throughput Design of Lead-free Organic-inorganic Lead Halide Semiconductors Beyond Perovskites | Yang, Kesong; Li, Yuheng | In this talk, I am going to present our high-throughput design strategy of lead- free hybrid halide semiconductors with robust materials stability and desired material properties beyond perovskites. | Session 16: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |

236 | Perovskite Genomics: Optimizing the performance of large sets of perovskite materials with atomistic simulations | Cuniberti, Gianaurelio; Eckert, Hagen; Pump, Florian; Vieten, Josua; Roeb, Martin; Sattler, Christian | To this end, we use data obtained by DFT stored in the database of the Materials Project. | Session 16: Computational Design and Discovery of Novel Materials: Machine Learning and High Throughput Computing |

237 | Computational discovery of semiconducting high-entropy chalcogenide alloys | Deng, Zihao; Williams, Logan; Shi, Guangsha; Kioupakis, Emmanouil | Here, we present a new class of entropy-stabilized semiconducting alloys based on the IV-VI binary chalcogenides, namely Ge xSn yPb 1–x–yS zSe tTe 1–z–t high-entropy chalcogenides (HECs). | |

238 | High-throughput discovery of metal-organic frameworks for cooperative CO2 adsorption | Taw, Eric; Long, Jeffrey; Neaton, Jeffrey; Haranczyk, Maciej | Here, we present a computational screening procedure to discover new CO2 adsorbent MOFs with the potential for step-like isotherms and cooperative adsorption. | |

239 | Machine Learning Accelerated Discovery of Mixed Anion Materials | Shen, Jiahong; Park, Cheol Woo; He, Jiangang; Wolverton, Christopher | Here, we demonstrate how computational approaches, based on DFT datasets can be combined with materials informatics and machine learning (ML) models to accelerate materials discovery. | |

240 | High-throughput Computational Study of Double Perovskite Oxides | He, Jiangang; Wolverton, Christopher | In this talk, we will present how to use a multi-step high-throughput computational method to screen $\sim$ 5000 compositions of double perovskite $A_2BB’$O$_6$ ($A$=Ca, Sr, Ba, and La; $B$ and $B’$ are metal elements). | |

241 | Automated phase mapping of high throughput X-ray diffraction data | Zhu, Yizhou; Wolverton, Christopher | In this work, we demonstrate how we use phase diagrams generated based on DFT calculations databases, such as the Open Quantum Materials Database (OQMD), to provide domain-specific knowledge and enforce reasonable constraints. | |

242 | High-throughput Exploration of Ternary Electrides | Lasseter, John; Yoon, Mina | In this work ternary electrides of the chemical species A-B-C were targeted; the choice of species and the stoichiometry between them allows a vast space within which to engineer compounds with enhanced stabilities and desirable properties. | |

243 | High-throughput screening and classification of layered di-metal chalcogenides | Wei, Jinchen; Wang, Chao; Zhang, Tao; Dai, Chenmin; Chen, Shiyou | This work extends the search of layered materials from metal dichalcogenides to ternary chalcogenides and can serve as a map for the future discovery of novel 2D semiconductors and magnetic materials. | |

244 | Effect of a Parameter in a Descriptor on the Efficiency of a Crystal Structure Search Using Bayesian Optimization | Sato, Nobuya; Yamashita, Tomoki; Oguchi, Tamio; Hukushima, Koji; Miyake, Takashi | Therefore, we introduce an information measure based on the descriptor distribution, which is evaluated only from a set of crystal structures. | |

245 | An active-learning framework for the discovery of new crystalline materials | Winther, Kirsten; Flores, Raul; Paolucci, Christopher; Jain, Ankit; Bajdich, Michal; bligaard, Thomas | Here, we present a ML based active-learning framework to search for stable and meta-stable inorganic materials. | |

246 | Unraveling nanoscale features controlling the diffusion of multi-component alloys through machine learning methods | Taheri-Mousavi, S. Mohadeseh; Moeini-Ardakani, S. Sina; Penny, Ryan; Li, Ju; Hart, John | Here, we present a newly-developed numerical framework whereby a machine-learning algorithm supervised by atomistic-scale simulations is used to explore the nanoscale features controlling the diffusivity of atomic components in these heavily alloyed compounds. | |

247 | Efficient Simulation of Self-Avoiding Walks | Clisby, Nathan | I will describe the key geometric intuition behind this implementation, and outline its application to the calculation of various quantities for self-avoiding walks, such as the critical exponents ν = 0.58759700(40) [1] and γ = 1.156 953 00(95) [2] for three-dimensional walks, and the study of logarithmic corrections for four-dimensional walks [3]. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

248 | Smart random walks for accelerated Monte Carlo simulations | Li, Ying Wai; Farris, Alfred; Eisenbach, Markus | We propose strategies to mitigate these problems. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

249 | Replica-Exchange Wang-Landau Simulations of Lattice Peptide Aggregation | Wilson, Matthew; Shi, Guangjie; Wuest, Thomas; Landau, David; Schmid, Friederike | In order to analyze the general, qualitative statistical physics of such systems as they transition from dissolved to aggregated crystalline states, we use the H0P lattice protein model 1,2 simulated on simple cubic and face centered cubic lattices. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

250 | A Combinatorial Perspective on Ising Model Hysteresis | Guan, Yuling; Li, Ang; Haas, Stephan; Thittamaranahalli, Satish; Koenig, Sven | In this work, we apply combinatorial methods used extensively in Artificial Intelligence (AI) to understand Ising model hysteresis. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

251 | Steering a solute between coexisting solvation states: calculation of free energy differences in the adaptive resolution method | Heidari, Maziar; Cortes Huerto, Robinson; Potestio, Raffaello; Kremer, Kurt | In this context, we present a method to calculate solvation free energies (SFEs) [1]. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

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

253 | The self-consistent multi scale simulation of complex fluids | Kobayashi, Hideki; Rohrbach, Paul; Scheichl, Robert; Wilding, Nigel; Jack, Robert | We present a method that uses self-consistent simulation of coarse grained and fine-grained models, in order to analyse properties of physical systems. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

254 | Equilibrium density calculation of generalized Muttalib-Borodin ensembles. | Yadav, Swapnil; Alam, Kazi; Muttalib, Khandker; Wang, Dong | We numerically solve the Riemann-Hilbert (RH) problem associated with the equilibrium density of γ-ensembles for a range of γ between 0 and 1. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

255 | Enhanced sampling of cylindrical microphase separation via shell-averaged bond-orientational order parameter | Ha, Min Young; Seo, Bumjoon; Lee, Won Bo | In order to drive this transition in a particle-based simulation, we introduce a shell-based bond-orientational order parameter that selectively responds to the mesoscopic order of the hexagonal cylinder phase. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

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

257 | Integer lattice gases, Molecular Dynamics Lattice Gas and an alternative derivation of the lattice Boltzmann method | Wagner, Alexander; Seekins, Noah; Parsa, Reza; Pachalieva, Aleksandra | We report on recent progress in two related areas: 1) that lattice Boltzmann methods can be derived rigorously from Molecular Dynamics simulations through a coarse graining approach (MDLG) that maps Molecular Dynamics onto an integer lattice gas. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

258 | Machine-learning approach to real-space renormalization of the 2D Potts model | Chan, Chak Ming; Tian, Liang; Tang, Lei-Han | Here we implement a recently proposed deep-learning scheme that maps configurations at successive scales to each other[3]. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

259 | Progress in stochastic coupled Molecular Dynamics and Spin Dynamics | Thibaudeau, Pascal | Progress in stochastic coupled Molecular Dynamics and Spin Dynamics | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

260 | Quantum-accurate multiscale modeling of ramp compressions and magneto-elastic phase transitions in iron | Tranchida, Julien; Cangi, Attila; Wood, Mitchell; Thompson, Aidan; Desjarlais, Michael | We achieved this by constructing a magneto-elastic Hamiltonian. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

261 | Absolute entropy calculation from liquid state correlation functions | Widom, Michael; Gao, Michael | We demonstrate the accuracy of the approach by calculating the absolute entropy of liquid aluminum entirely from first principles, and demonstrate excellent agreement with experimental data. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

262 | Absolute free energies from ab-initio calculation: application to phase stability of liquid metal alloys | Huang, Yang; Gao, Michael; Widom, Michael | We apply this method to model the phase behavior of the liquid alkali metal alloy Li-Na, which is known to phase separate, compared with Na-K, which exhibits a eutectic. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

263 | Investigation of Fe by means of atomistic spin dynamics coupled with ab initio molecular dynamics simulations | Gambino, Davide; Alling, Bjorn | The applicability of the method has been shown in the study of CrN, a semiconducting system with well localized magnetic moments. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

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

265 | Effective diffusion in rough potential energy landscapes | Gray, Thomas | We use the configurational partition function to amend Zwanzig’s formalism, and resolve the disagreement. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

266 | Stefan–Maxwell diffusivities extracted from molecular dynamics simulations via Onsager’s regression hypothesis | Monroe, Charles; Zyskin, Maxim | We report on our development of a method to measure macroscopic diffusion coefficients in silico by analysing molecular-dynamics (MD) data. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

267 | Machine Learning the Effective Hamiltonian in High Entropy Alloys with Large DFT Datasets | Liu, Xianglin; Zhang, Jiaxin; Wang, Yang; Eisenbach, Markus | To solve this problem, we use the atomic local energy as the target variable, and harness the power of the linear-scaling DFT method to obtain large DFT data sets. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

268 | Quantifying the disassembly of viral capsids from a multiscale molecular simulation approach | Vargas Guzman, Horacio Andres; Cooper, Christopher; Poma, Adolfo | Here, we propose a methodology to analyze the disassembly process of viral capsids quantitatively. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

269 | Exploring the Potential of Parallel-Biasing in Flat Histogram Methods | Huang, Shanghui; Whitmer, Jonathan | In this study, we systematically examine how parallel biasing affects convergence of free energy landscapes along each variable relative to standard methods, and the effectiveness of the parallel biasing strategy for addressing common bottlenecks in the use of advanced sampling to calculate free energies. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

270 | Superfluidity and dimensional cross-over in Quasi-1D systems | Bollmark, Per; Kantian, Adrian | We consider a 3D array of one-dimensional repulsive bosons. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

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

272 | Langevin dynamics for linear scaling quantum Monte Carlo | Barros, Kipton; Cohen-Stead, Benjamin; Batrouni, George; Scalettar, Richard | We discuss recent advances in quantum Monte Carlo (QMC) sampling for models of interacting electrons. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

273 | Assessing the Quality of Approximate Quantum Dynamics in Condensed Phase via Sum Rules | Hernandez de la Pena, Lisandro | In this work, we discuss a general protocol for analyzing the quality of approximate quantum time correlation functions of non-trivial systems in many dimensions. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

274 | Ground State Properties of the Diluted Sherrington-Kirkpatrick Spin Glass | Boettcher, Stefan | In a numerical study of dilute versions of the Sherrington-Kirkpatrick mean-field spin glass at temperature T=0, we approximate the energies of ground states of ensembles at variable dilution with high accuracy using the Extremal Optimization heuristic [1,2]. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

275 | Evidence of Information Limitations in Bottom-Up Coarse-Graining Models | Khot, Aditi; Shiring, Stephen; Savoie, Brett | In this talk, I will present recent results on an automated methodology to parameterize CG models from quantum chemistry calculations. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

276 | Hilbert Entropy for the Simple and Precise Measurement of Complexity of Two or Higher Dimensional Arrays | Kwon, Seok Joon | To address this problem, we introduce space-filling curve (SFC)-based approach. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

277 | Computation of correlation functions and various statistical quantities of different types of Random Matrix Ensembles | Alam, Kazi; Yadav, Swapnil; Muttalib, Khandker | We propose a method to compute correlation functions for biorthogonal random matrix ensembles with arbitrary confining potential, by inverting the associated Hankel moment-matrix. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

278 | A Parameter Free Genetic Algorithm for Estimating the Dynamic Structure Factor at Zero and Finite Temperature | Nichols, Nathan; Del Maestro, Adrian; Prisk, Timothy; Warren, Garfield; Sokol, Paul | Benchmarks are presented for models where the dynamic structure factor is known exactly and we report new results for quantum Monte Carlo simulations of confined superfluid helium at low temperatures. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

279 | Study of strongly correlated materials at finite temperature with density matrix embedding theory | Sun, Chong; Chan, Garnet | In this talk, the finite temperature extension of ground state DMET, i.e., FT-DMET, is introduced. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

280 | Two-dimensional translation-invariant probability distributions: approximations, characterizations and no-go theorems | Wang, Zizhu; Navascués, Miguel | In cases where the local variables can only take a small number d of possible values, we completely solve the marginal or membership problem for nearest-neighbors distributions ( d=2,3) and nearest and next-to-nearest neighbors distributions ( d=2). | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

281 | Stars & Bars: A Compact Representation for Bosonic Occupation States | Usadi, Caleb; Barghathi, Hatem; Del Maestro, Adrian | Representing basis vectors using the combinatoric stars and bars method allows each basis state to be stored as a single 64 bit integer. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

282 | Telediagnostics of Heterogeneous Plasma properties of combustion products according to the characteristics of its braking radiation. | POTOMKIN, MYKOLA; MARENKOV, VOLODYMYR | New physical model for braking radiation of HP formations, based on the statistical approach of quasi-neutral cell for the description of electron-ion processes in the HP formations is proposed. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

283 | Bosonic entanglement crossover from groundstate scaling to volume laws | Miao, Qiang; Barthel, Thomas | The harmonic lattice model describes a system of coupled harmonic oscillators and is a lattice regularization for free scalar field theories. | Session 17: Computational Methods for Statistical Mechanics: Advances and Applications |

284 | Inverse Design of Soft Materials: Crystals, Quasi Crystals, Liquid Crystals | Dijkstra, Marjolein | In this talk, I will show using theory and simulations how one can structure matter over multiple length scales using hierarchical self-assembly. | Session 18: Computational design and discovery of novel materials |

285 | Hard Particle Colloidal Clathrates with Rotating Guest | Lee, Sangmin; Glotzer, Sharon | In this work, we report a design strategy of hard colloidal particles that self-assemble into various colloidal clathrate crystals with single or multiple rotating guests. | Session 18: Computational design and discovery of novel materials |

286 | Symmetry-based discovery of multicomponent, two-dimensional colloidal crystals | Mahynski, Nathan; Pretti, Evan; Shen, Vincent; Mittal, Jeetain | We present a systematic method for computing the ground state phase behavior of multicomponent colloidal materials. | Session 18: Computational design and discovery of novel materials |

287 | Why integer valence point-charge model works so well | Jiang, Ruoshi; LI, XIANG; Zhang, Xinyao | Here, by partitioning the charge density via atom-centered Wannier functions, we justify the integer valence counting approach through a systemic analysis of multi-pole expansion of the Coulomb energy. | Session 18: Computational design and discovery of novel materials |

288 | Integrated Particle and Field-Theoretic Simulations: A Multiscale Approach to Complex Soft Matter Formulations | Sherck, Nick; Delaney, Kris; shell, scott; Fredrickson, Glenn | To overcome the weaknesses of both, we discuss an original way to use small-scale, atomistic simulations to parameterize statistical field theory models. | Session 18: Computational design and discovery of novel materials |

289 | First principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys. | Kandpal, Hem | Based on our findings, we suggest possible new phases of ternary compounds for thermoelectric applications. | Session 18: Computational design and discovery of novel materials |

290 | Unexpected Photonic Band Gaps in 3D Crystal Structures | Cersonsky, Rose; Antonaglia, James; Dice, Bradley; Glotzer, Sharon | Here, we present data on over 150,000 potential photonic crystals, and show that complete photonic band gaps are possible for many unexpected structures that have yet to be explored. | Session 18: Computational design and discovery of novel materials |

291 | A mesoscale lattice model and atomistic simulations of controlled drug release | Singh, Kulveer; Katiyar, Ratna Sandeep; Satapathi, Soumitra; Jha, Prateek | I will discuss two distinct approaches, which target different time and length scales of the excipient design problem. | Session 18: Computational design and discovery of novel materials |

292 | Van der Waals Metamaterials | Gardezi, Syeda Minhal; Pirie, Harris; Dorrell, William; Drucker, Nathan; Du, Fan; Hoffman, Jennifer | Here we introduce vdW metamaterials to rapidly prototype and screen their quantum counterparts. | Session 18: Computational design and discovery of novel materials |

293 | Development of an implicit solvent model for the interfacial configuration of colloidal nanoparticles and application to the interfacial self-assembly of truncated cubes | Gupta, Unmukt; Escobedo, Fernando | This study outlines the development of an implicit solvent model that reproduces the behavior of colloidal nanoparticles at a fluid-fluid interface. | Session 18: Computational design and discovery of novel materials |

294 | First-principles study on the stable hydrogen configuration in SrVO2H | Ochi, Masayuki; Kuroki, Kazuhiko | In this study, we investigate the stable hydrogen configuration in SrVO 2H by performing first-principles calculation of the total energy for several hundreds of possible crystal structures with different hydrogen configurations. | Session 18: Computational design and discovery of novel materials |

295 | Understanding Li-ion Diffusion Through Artificial SEI Coating Layers | Harper, Angela; Emge, Steffen; Morris, Andrew | Using Al K-edge X-Ray absorption spectroscopy calculated with DFT, we have shown how individual layers of Al 2O 3 grow via atomic layer deposition, and how the structure of the layers is dependent on the number of layers. | Session 18: Computational design and discovery of novel materials |

296 | Finger prints based biasing for finding complex reaction pathways. | De, Deb; Krummenacher, Marco; Schaefer, Bastian; Goedecker, Stefan A | The penalty function we propose is universal and can be applied to any reaction or transformation. | Session 18: Computational design and discovery of novel materials |

297 | Towards ideal topological materials: Comprehensive database searches using symmetry indicators | Tang, Feng; Po, Hoi Chun; Vishwanath, Ashvin; Wan, Xiangang | Here, we integrate the recently established theory of symmetry indicators of band topology into first-principle band-structure calculations and apply it to all non-magnetic compounds in the 230 space groups. | Session 19: Computational design and discovery of novel materials: Electronic structure |

298 | First principle study of structural, electronic and magnetic properties of layer-structured MnSb | Lamichhane, Bipin; Thapa, Dinesh; Nandadasa, Chandani; Song, Junseong; Kim, Sung Wng; Kim, Seong-Gon | We performed ab initio total-energy calculations and geometry optimizations within Density Functional Theory (DFT) using the generalized gradient approximation (GGA) Perdew–Burke–Ernzerhof (PBE) functional and the projected augmented wave (PAW) method to investigate the structural, electronic, and bonding properties of layer-structured MnSb. | Session 19: Computational design and discovery of novel materials: Electronic structure |

299 | Near-Fermi-level electronic states in hexagonal ABC compounds from first principles | Genser, Konrad; Rabe, Karin | In this work, we study the band structures of real and hypothetical ABC intermetallic phases with structures obtained by stacking binary honeycomb layers with single layers of interstitial atoms in various ways, using first principles calculations to determine the structural parameters and the bands in each phase. | Session 19: Computational design and discovery of novel materials: Electronic structure |

300 | A symmetry-based approach to reciprocal space path selection in band structure calculations | Munro, Jason; Latimer, Katherine; Dwaraknath, Shyam; Persson, Kristin | A symmetry-based approach to reciprocal space path selection in band structure calculations | Session 19: Computational design and discovery of novel materials: Electronic structure |

301 | Electronic structure of bulk SmSbTe | Miller, Brandon; Hu, Jin; Barraza-Lopez, Salvador | We present calculated band structures for SmSbTe in different magnetic phases with spin-orbit coupling and LDA+U corrections [2,3] included. | Session 19: Computational design and discovery of novel materials: Electronic structure |

302 | Atomic-Level Insight into Oxygen Adsorption on (hkl) Platinum Surfaces and Implications for the Reactivity in the Oxygen Reduction Reaction | Wang, Shiyi; Zhu, Enbo; Huang, Yu; Heinz, Hendrik | The methods can be potentially applied to metal and alloy surfaces of any regularity, shape, and composition to provide quantitative insights into metal-electrolyte-gas interfaces, and promote the rational design of more effective catalysts for ORR, OER, and other electrode reactions to the large nanometer scale. | Session 19: Computational design and discovery of novel materials: Electronic structure |

303 | Novel fundamental bounds in photovoltaic materials | Banyas, Ella; Tan, Liang | We present the methodology used for generating these “structure-informed” fundamental bounds and compare current results to a high-throughput survey of Materials Project data. | Session 19: Computational design and discovery of novel materials: Electronic structure |

304 | Catalytic properties of one-dimensional electrides: A first-principles study | Park, Jinseon; Yoon, Mina | Recently, we identified Cs 3O as a new type of one-dimensional (1D) electride with nontrivial band topology. | Session 19: Computational design and discovery of novel materials: Electronic structure |

305 | Predicting 2D Materials with Machine Learning | Schleder, Gabriel; Mera, Carlos; Fazzio, Adalberto | We use machine learning techniques to identify thermodynamically stable 2D materials, which is the first essential requirement for any application. | Session 19: Computational design and discovery of novel materials: Electronic structure |

306 | Predicting band alignments and structural interdependence in 2D hybrid organic inorganic halide lead perovskites from First-Principles Calculations | Bhattacharya, Sampreeti; Kanai, Yosuke | We discuss the effects of spatial orientation of the organic layer (Phenyl ethyl ammonium- PEA) and of the inorganic layer on the band structure alignment. | Session 19: Computational design and discovery of novel materials: Electronic structure |

307 | A tunable and unidirectional one-dimensional electronic system Nb2n+1SinTe4n+2 | Zhu, Zhen; Zheng, Hao; Jia, Jinfeng | Here, we systemically study the surface electronic properties on layered composition-tunable compounds Nb 2n+1SinTe 4n+2 (n=1~5), which is predicted to be a nodal-line semimetal when n=1 (Nb 3SiTe 6). | Session 19: Computational design and discovery of novel materials: Electronic structure |

308 | An ab-initio study of structural, electronic, and bonding properties of layer-structured ZnSb | Thapa, Dinesh; Lamichhane, Bipin; Nandadasa, Chandani; Song, Junseong; Kim, Sung Wng; Kim, Seong-Gon | We performed ab initio total-energy calculations and geometry optimizations within Density Functional Theory (DFT) using the generalized gradient approximation (GGA) Perdew–Burke–Ernzerhof (PBE) functional and the projected augmented wave (PAW) method to investigate the structural, electronic, and bonding properties of tetragonal (P4/nmm) and wurzite (P63mc) phases of layer-structured ZnSb. | Session 19: Computational design and discovery of novel materials: Electronic structure |

309 | Unraveling the thermodynamic stability, catalytic activity and electronic structure of bimetallic clusters at realistic conditions | Saini, Shikha; Bhattacharya, Saswata | Aiming toward catalytic applications, a large data set is generated on [TM xMg yO z] +/0/− clusters (TM = Cr, Fe, Co, Ni, x + y ≤ 5) using a massively parallel cascade genetic algorithm (cGA) at the hybrid density functional level of theory. | Session 19: Computational design and discovery of novel materials: Electronic structure |

310 | Density Functional Theory Calculations on Surface Oxygen Vacancy Formation in Metal Oxides | Hinuma, Yoyo; Toyao, Takashi; Kamachi, Takashi; Maeno, Zen; Takakusagi, Satoru; Furukawa, Shinya; Takigawa, Ichigaku; Shimizu, Ken-ichi | We report on correlations between descriptors that can be calculated at low cost and the O vacancy formation energy of various insulating binary oxide materials [Hinuma et al., J. Phys. | Session 20: Computational design and discovery of novel materials: Machine learning and high throughput computing |

311 | Genarris 2.0: A Random Structure Generator for Molecular Crystals | Tom, Rithwik; Rose, Tim; Bier, Imanuel; O’Brien, Harriet; Vazquez-Mayagoitia, Alvaro; Marom, Noa | It may be used for generating initial populations to seed other structure search algorithms (such as genetic algorithms) or for generating datasets to train machine learning models. | Session 20: Computational design and discovery of novel materials: Machine learning and high throughput computing |

312 | Exploring the quantum chemical space of small molecules: QM7-X database | Hoja, Johannes; Medrano Sandonas, Leonardo; Ernst, Brian; Vazquez-Mayagoitia, Alvaro; Distasio, Robert; Tkatchenko, Alexandre | Here, we introduce the QM7-X database created with the goal of sampling the vast chemical space for small organic molecules. | Session 20: Computational design and discovery of novel materials: Machine learning and high throughput computing |

313 | Matching Crystal Structures Atom-to-Atom: Applications to Phase Transitions and Interface Structures | Therrien, Felix; Graf, Peter; Stevanovic, Vladan | We designed and implemented an algorithm that tackles this problem by finding the atom-to-atom map and alignment that minimizes a chosen distance function. | |

314 | Predicting h-BCN Geometric Structures Using Clustering and Regression Methods | Joshi, Sonali; Austin, Dave; Le, Duy; Rahman, Talat | Our dataset consists of 300 randomly generated h-BCN structures, optimized using density functional theory based calculations. | |

315 | Towards a Crystalline Organic Superconductor Database | Ganter, Owen; Agosta, Charles | We will present a computer algorithm for analyzing the crystal structure of layered organic crystals and storing the extracted structure parameters in the database. | |

316 | Accelerated enumeration of derivative structures using zero-suppressed binary decision diagram | Shinohara, Kohei; Seko, Atsuto; Horiyama, Takashi; Ishihata, Masakazu; Honda, Junya; Tanaka, Isao | In the present study, we apply a compressed data structure of the zero-suppressed binary decision diagram (ZDD) [2] to enumerate the derivative structures much more efficiently. | |

317 | Multifidelity Learning and Statistical Analysis of Material Properties | Gopakumar, Abhijith; Liu, Mohan; Ramprasad, Ramamurthy; Wolverton, Christopher | Here, we investigate a statistical modeling approach for materials properties in these cases of varying fidelity. | |

318 | Symbolic Regression in Materials Science | Wang, Yiqun; Rondinelli, James | Here we present on an alternative to machine-learning models: symbolic regression (SR), which simultaneously searches for the optimal form of a function and set of parameters to the given problem, and is a powerful regression technique when little if any a-priori knowledge of the data distribution is available. | |

319 | DFT-45B—a fertile soil (data) for your seeds (machine learning algorithms) | Nyshadham, Chandramouli; Kreisbeck, Christoph; Hart, Gus | In this talk, we present the methodology and heuristics of the dataset. We created a DFT-based materials dataset (DFT-45B) consisting of 45 binary alloys (all binary combinations of 10 different elements—Ag, Al, Co, Cu, Fe, Mg, Nb, Ni, Ti, and V) with over 71775 calculations free of such inconsistencies. | |

320 | Bayesian Machine Learning in Metamaterial Design: Fragile Becomes Supercompressible | Bessa, Miguel; Glowacki, Piotr; Houlder, Michael | Bayesian Machine Learning in Metamaterial Design: Fragile Becomes Supercompressible | |

321 | A roadmap for machine learning in alloy modeling | Hart, Gus; Mueller, Tim; Toher, Cormac; Curtarolo, Stefano | We highlight past successes and spotlight promising new approaches. | |

322 | Leveraging machine learning to determine nanoscale structures from theory and experiments | Kolluru, Venkata Surya Chaitanya; Hills, Spencer; Schwenker, Eric; Watanabe, Nobuya; Sen, Fatih; Mannodi Kanakkithodi, Arun Kumar; Sternberg, Michael; Chan, Maria | We develop the FANTASTX code (Fully Automated Nanoscale To Atomistic Structure from Theory and eXperiment) to overcome the limitations of either by combining both experimental and computational data using machine learning techniques. | |

323 | Machine learning for novel and improved inorganic scintillators | Talapatra, Anjana; Stanek, Christopher; Uberuaga, Blas; Pilania, Ghanshyam | This talk presents an overview of this framework, focusing on the screening of complex chemistries with high band-gaps to identify promising materials amenable to band-gap/band-edge engineering to yield custom scintillation properties. | |

324 | Exploring Information Density in Crystalline and Amorphous Configurations using Deep Neural Networks | Dwaraknath, Shyam; Saidi, Wissam | We trained a DNP on the crystalline polymorphs for SiO2 from the Materials Project. | |

325 | Low-Voltage Control of Magnetism in Fe0.49Rh0.51/0.68PbMg1/3Nb2/3O3-0.32PbTiO3 Thin Films Heterostructures | Zhao, Wenbo; Zhang, Lei; Kim, Jieun; Pesquera, David; Velarde, Gabriel; Martin, Lane | [1] Here, using 100 nm-thick 0.68PbMg 1/3Nb 2/3O 3-0.32PbTiO 3 thin-films as actuator layers, we discuss the potential for ultra-low-voltage control of magnetism in Fe 0.49Rh 0.51 thin-films via strain. | Session 21: Controlling Dielectrics and Ferroics for Devices |

326 | Electric-field Controllable Non-Volatile Ferroelastic Strain Response in Ferroelectrics with Thin Film Strain Engineering | Hou, Wenhui; Pena, Tara; Watson, Carla; Azizimanesh, Ahmad; Wu, Stephen | Here, we investigate the strain evolution of metal thin films deposited on (110) oriented PMN-PT surface under electric-field and temperature cycling and find that in the [-110] direction, it is strongly dependent on thin film stress. | Session 21: Controlling Dielectrics and Ferroics for Devices |

327 | Low-voltage Graphene/LiNbO3 memristors | Chaudhary, Pradeep; Lu, Haidong; Lipatov, Alexey; Ahmadi, Zahra; McConville, James; Sokolov, Andrei; Shield, Jeffrey; Sinitskii, Alexander; Gregg, Marty; Gruverman, Alexei | Here, we demonstrate a new approach for tuning the device resistance by modulating the conductivity of domain walls rather than changing the domain configuration. | Session 21: Controlling Dielectrics and Ferroics for Devices |

328 | An ultralow power magnetoelectric nonvolatile memory | Huang, Yen-Lin; Prasad, Bhagwati; Steffes, James; Lin, Chia-Ching; Gosavi, Tanay; Nikonov, Dmitri; Yang, Mengmeng; Qiu, Zi Q.; Íñiguez, Jorge; Huey, Bryan; Martin, Lane; Young, Ian; Manipatruni, Sasikanth; Ramesh, Ramamoorthy | Here we show magneto-electric switching of a memory element with a giant magnetoresistance (GMR) readout, operating at ~200 mV. | Session 21: Controlling Dielectrics and Ferroics for Devices |

329 | Magnetocapacitance Effect and Magnetoelectric Coupling in Type-II Multiferroics RFeWO6 (R=Ho, Dy and Tb) | Adnani Takantapeh, Moein; Gooch, Melissa; Poudel, Narayan; Wu, Hung-Cheng; Deng, Liangzi; Wu, Zheng; Chang, Chung-Kai; Salavati-fard, Taha; Lai, Yen-Chung; Yang, Hung-Duen; Grabow, Lars; Chu, Paul C. W. | In this work, we investigated the multiferroic property and magnetoelectric (ME) coupling in HoFeWO 6 with a noncentrosymmetric polar structure (space group Pna2 1). | Session 21: Controlling Dielectrics and Ferroics for Devices |

330 | Negative capacitance in the hexagonal-YbFeO3 epitaxial thin films | Yun, Yu; Xu, Xiaoshan | This work, we designed a heterostructure based on the hexagonal-YbFeO 3 (h-YbFO) multiferroic thin films to study the transient NC effects. | Session 21: Controlling Dielectrics and Ferroics for Devices |

331 | Stability of the magnetoelectric state in Y-type hexaferrite single crystals | Kocsis, Vilmos; Nakajima, Taro; Matsuda, Masaaki; Kikkawa, Akiko; Kaneko, Yoshio; Takashima, Junya; Kakurai, Kazuhisa; Arima, Taka-hisa; Tokunaga, Yusuke; Tokura, Yoshinori; Taguchi, Yasujiro | This indicates that for applications, the stability of the multiferroic phase as well as the ME state are crucial issues, which are hard to investigate using conventional approaches. | Session 21: Controlling Dielectrics and Ferroics for Devices |

332 | Local probing of jerky switching dynamics in Pb(Zr0.2Ti0.8)O3 thin films | Tuckmantel, Philippe; Gaponenko, Iaroslav; Gariglio, Stefano; Agar, Joshua; Martin, Lane; Paruch, Patrycja | Here, using piezoresponse force microscopy to follow polarisation reversal at the nanoscale in two epitaxially grown Pb(Zr0.2Ti0.8)O3 thin films, we show that the probability distribution of switching event sizes follows a power law with different exponents in samples with different disorder landscapes. | Session 21: Controlling Dielectrics and Ferroics for Devices |

333 | 2D Semiconductor Transistors using Layered van der Waals Oxide MoO3 as High-K Gate Dielectric | Holler, Brian; Crowley, Kyle; Volkova, Halyna; Berger, Marie-Helene; Gao, Xuan | This study demonstrates that as-grown MoO 3 has a high dielectric constant, K, of approximately 35 at room temperature at low frequencies by fabricating parallel plate capacitors from these thin flakes. | Session 21: Controlling Dielectrics and Ferroics for Devices |

334 | First-principles investigations of ferroelectric and pyroelectric properties of HfO2 | Liu, Shi; Liu, Jian; Hanrahan, Brendan | We found that the transition from the tetragonal phase to the polar orthorhombic phase is a fast process kinetically under clamping. | Session 21: Controlling Dielectrics and Ferroics for Devices |

335 | Ferroelectricity in [111]-oriented epitaxially strained HfO2 from fist principles | Reyes-Lillo, Sebastian | We find that [111]-oriented epitaxial strain lowers the symmetry of the bulk cubic Fm-3m and tetragonal P4 2/nmc phases of HfO 2 to rhombohedral R-3m and monoclinic P2 1/m, respectively. | Session 21: Controlling Dielectrics and Ferroics for Devices |

336 | Chemical control of magnetism in S = 1 quantum materials: new twists on a seemingly old theme | Manson, Jamie; Villa, Jacqueline; Villa, Danielle; Calderon-Lin, Isabel; Manson, Zachary; Grinalds, Nathan; Sargent, Ashley; Blackmore, William; Curley, Sam; Goddard, Paul; Singleton, John; Stone, Matthew; Johnson, Roger; Garlea, Vasile; Manuel, Pascal; Brown, Craig | We aim to control the spatial exchange and single-ion anisotropies ( D) in bespoke S = 1 Ni(II) quantum magnets. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

337 | A near-ideal molecule-based Haldane spin chain | Goddard, Paul; Williams, Robert; Blackmore, William; Curley, Sam; Lees, Martin; Birnbaum, Serena; Singleton, John; Huddart, Benjamin; Hicken, Thomas; Lancaster, Tom; Blundell, Stephen; Xiao, Fan; Ozarowski, Andrew; Pratt, Francis; Voneshen, David; Guguchia, Zurab; Baines, Christopher; Schlueter, J.A.; Villa, Danielle; Manson, Jamie | We report on a new molecule-based magnet NiI2(3,5-lutidine)4 characterized using x-ray diffraction, electron-spin resonance, magnetometry, inelastic neutron scattering and muon-spin relaxation. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

338 | Magnetic ground-state of two new highly one-dimensional ferromagnetic chain compounds M(NCS)2(thiourea)2; M = Co, Ni. | Curley, Sam; Williams, Robert; Goddard, Paul; Scatena, Rebecca; Blundell, Stephen; Macchi, Piero; Hicken, Thomas; Lancaster, Tom; Xiao, Fan; Eckert, James; Zapf, Vivien; Villa, Jacqueline; Manson, Jamie | We employ a combination of magnetometry, heat capacity and muon spin-rotation in addition to theoretical charge density analysis, in an attempt to resolve the magnetic ground-state of both materials. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

339 | Cluster-Based Haldane States in Spin Cluster Chains | Sugimoto, Takanori; Morita, Katsuhiro; Tohyama, Takami | Thus, we will present several varieties of cluster-based Haldane states obatined in possible spin lattices. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

340 | A Novel Strongly Spin-Orbit Coupled Quantum Dimer Magnet: Yb2Si2O7 | Hester, Gavin; Nair, Harikrishnan; Reeder, Timothy; Yahne, Danielle; DeLazzer, Timothy; Berges, Léo; Ziat, Djamel; Neilson, James; Aczel, Adam; Sala, Gabriele; Quilliam, Jeffrey; Ross, Kate | I will discuss a new QDM in the strongly spin-orbit coupled, distorted honeycomb-lattice material Yb 2Si 2O 7. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

341 | Dimensionality of the BEC state in structurally healed Sr-doped BaCuSi2O6 | Weickert, Dagmar; Jaime, Marcelo; Puphal, Pascal; Imajo, Shusaku; Kohama, Yoshimitsu; Link, Joosep; Stern, Raivo | We establish the H-T phase diagram based on magnetization, magnetic torque, specific heat and magnetocaloric effect (MCE) measurements in DC and pulsed magnetic fields that address the dimensionality of excitations in the BEC critical exponents. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

342 | Unconventional critical behavior in the quasi-one-dimensional S = 1 chain NiTe2O5 | Lee, Jun Han; Kratochvílová, Marie; Cao, Huibo; Yamani, Zahra-Sadat; Kim, Jungsoo; Park, Je-Guen; Stewart, Gregory; Oh, Yoon Seok | In this talk, we present magnetic properties and structure of NiTe 2O 5 and discuss its unconventional critical behavior. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

343 | Magnetic phase diagram and anisotropy in the one-dimensional quantum spin system Rb2Cu2Mo3O12 | Hayashida, Shohei; Blosser, Dominic; Povarov, Kirill; Yan, Zewu; Gvasaliya, Severian; Ponomaryov, Alexey; Zvyagin, Sergei; Zheludev, Andrey | We report low temperature thermodynamic, magnetic and electron spin resonance (ESR) measurements on single crystal samples of a quantum spin chain material Rb 2Cu 2Mo 3O 12. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

344 | Comparison of spin dynamics in green and black dioptase: from classical chains to quantum fluctuations | Podlesnyak, Andrey; Nikitin, Stanislav; Prokhnenko, Oleksandr; Kolesnikov, Alexander; Prisk, Timothy; Anovitz, Lawrence {Larry} | We found that dehydration has a dual effect on the magnetic interactions: it significantly increases the intrachain exchange interaction Jc, and simultaneously decouples the chains by suppressing Jab. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

345 | Using muons to probe magnetic phases in quantum disordered systems through muon-induced distortions | Huddart, Benjamin; Lancaster, Tom; Pratt, Francis | In this talk, we will present examples where the distortions induced by the muon provide sensitivity to the magnetic state of the system. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

346 | Kaleidoscope of Quantum Phases in a Frustrated Spin-1 Chain with Single-ion Anisotropy | Luo, Qiang; Hu, Shijie; Zhao, Jize; Wang, Xiaoqun | We study the phases and phase transitions of a spin-1 chain with next-nearest neighbor (NNN) interaction J 2 and uniaxial single-ion anisotropy D by density-matrix renormalization group method. | Session 22: Criticality and Low Dimensionality in Quantum Magnets |

347 | The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory | Perdew, John | The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory | Session 23: DFT and Beyond |

348 | Assessment of DFAs in predicting the magnetization of transition metal solids | Vela, Alberto; Botello Mancilla, Karla; Albavera Mata, Angel; Trickey, Samuel; Gazquez, Jose | [1-4] Here we present and discuss the performance of a variety of generalized and meta-generalized gradient approximations, including our recently proposed locally parameterized GGAs, on the magnetic properties of a set composed of 3d, 4dand 5dmetals, a total of 29 solids. | Session 23: DFT and Beyond |

349 | The Importance of Smoothness with Exact Constraints in Functional Design | Furness, James; Kaplan, Aaron; Perdew, John; Sun, Jianwei | We explore how constraint restoration affects accuracy and efficiency in simple systems for which exact constraints are important. | Session 23: DFT and Beyond |

350 | Analysis of over-magnetization of elemental transition metal solids from the SCAN and three related density functionals. | Mejia-Rodriguez, Daniel; Trickey, Sam | We discuss what properties of the SCAN, revSCAN and rSCAN functional forms are responsible for such errors, and why the SCAN-L functional does much better in this respect [2]. | Session 23: DFT and Beyond |

351 | Failure of the SCAN functional for itinerant magnets and the reasons | Singh, David; Fu, Yuhao | We report that SCAN is closer in behavior to functionals that yield localized behavior, such as hybrid functionals, than other semilocal functionals that are tested. | Session 23: DFT and Beyond |

352 | Assessment of SCAN and regularized SCAN functional with and without self-interaction correction | Salcedo, Alan; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra | We have implemented rSCAN functional in our Fermi-Lowdin Self-Interaction Correction code and performed assessment of rSCAN for various molecular properties using standard datasets. | Session 23: DFT and Beyond |

353 | Systematizing Approximate Density Functional Design | Kaplan, Aaron; Furness, James; Sun, Jianwei; Perdew, John | In this talk, I’ll discuss the need to further systematize the construction of approximate density functionals. | Session 23: DFT and Beyond |

354 | Evaluating exchange correlation performance on structural prediction from GGA to metaGGA | Tavadze, Pedram; Verstraete, Matthieu; Romero, Aldo | In this work we analyze the effect on the internal degrees of freedom of more than 1500 structures, both metallic and semiconductor materials from completely local functionals as LDA up to meta-GGAs using the recently introduced SCAN. | Session 23: DFT and Beyond |

355 | Single Hamiltonian for self-interaction corrected DFT with Fermi-Lowdin orbitals | Baruah, Tunna; Pederson, Mark | We show that within the Fermi-Lowdin orbital based self-interaction correction scheme it is also possible to derive a single Kohn-Sham multiplicative Hamiltonian for all orbitals which decreases the computational complexity. | Session 23: DFT and Beyond |

356 | Self-interaction correction and dielectric properties of molecules | Withanage, Kushantha; Johnson, Alexander; Peralta, Juan; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna; Jackson, Koblar | In this talk, we examine this overcorrection and discuss simple approaches to overcome it. | Session 23: DFT and Beyond |

357 | Fermi-Löwdin self-interaction correction for ground and excited states | Adhikari, Santosh; Zope, Rajendra; Diaz, Carlos; Ruzsinszky, Adrienn | Fermi-Löwdin self-interaction correction for ground and excited states | Session 23: DFT and Beyond |

358 | Assisting the performance of self-interaction-corrected SCAN meta-GGA functional using an orbital scaling approach | Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We implemented the orbital scaling approach of Vydrov et al.[1] that scales down orbital wise PZSIC in the FLOSIC code and use it with SCAN functional to assess its performance for a wide range of properties such as total energies, ionization potentials, and electron affinities for atoms, and atomization energies, dissociation and reaction energies, and reaction barrier heights of molecules. | Session 23: DFT and Beyond |

359 | On the Constrained Search-Coordinate Scaling Formulations in DFT | Levy, Mel | On the Constrained Search-Coordinate Scaling Formulations in DFT | Session 23: DFT and Beyond |

360 | Essential difference between the machine learning and artificial Kohn-Sham potentials | Nagai, Ryo; Burke, Kieron; Akashi, Ryosuke; Sugino, Osamu | The Kohn-Sham density functional theory is widely used to predict physical or chemical properties of various materials with its practical accuracy and computational cost. | Session 23: DFT and Beyond |

361 | Machine learning accurate exchange and correlation functionals of the electronic density | Dick, Sebastian; Fernandez Serra, Marivi | Here we propose a framework to create highly accurate density functionals by using supervised machine learning, termed NeuralXC. | Session 23: DFT and Beyond |

362 | Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals | Pokharel, Kanun; Furness, James; Sun, Jianwei | We exploit this relationship using machine learning combined with exact constraints to explore how neural-network models can de-orbitalize functionals and model fundamental components of Kohn-Sham density functional theory. | Session 23: DFT and Beyond |

363 | Semiclassical Approximation to Sums of Eigenvalues with Application to DFT | Okun, Pavel; Burke, Kieron | I present a new mathematical framework developed by Kieron Burke and Michael V. Berry for estimating the sum of the lowest N eigenenergies of a one-dimensional potential. | Session 23: DFT and Beyond |

364 | Progress in the Development of Advanced Temperature-Dependent Free-Energy Density Functionals Beyond the Generalized Gradient Approximation | Mihaylov, Deyan; McLellan, Brenda; Karasiev, Valentin; Hu, Suxing | Here, we present recent progress in going beyond the GGA by developing finite-T extensions to the PBE0 and SCAN-L (the de-orbitalized version of SCAN) XC functionals. | Session 23: DFT and Beyond |

365 | Symmetry-Breaking Polymorphous Descriptions for Correlated Materials without Interelectronic U | Zhang, Yubo; Furness, James; Zhang, Ruiqi; Wang, Zhi; Zunger, Alex; Sun, Jianwei | We rationalize how density functional theory (DFT) in the polymorphous representation achieves band gap opening in correlated materials through a separate mechanism to the Mott-Hubbard approach. | Session 23: DFT and Beyond |

366 | A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction | Zope, Rajendra; Yamamoto, Yoh; Diaz, Carlos; Baruah, Tunna; Peralta, Juan; Jackson, Koblar; Santra, Biswajit; Perdew, John | Here we propose a modification to PZSIC that uses an iso-orbital indicator to identify regions where local SI corrections should be applied. | Session 23: DFT and Beyond |

367 | Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method | Diaz, Carlos; Basurto, Luis; Zope, Rajendra | We adapt and implement the Ryabinkin-Kohut-Staroverov method to obtain effective local potentials from the self-interaction corrected Fermi-Lowdin orbitals and density in the FLOSIC code. | Session 23: DFT and Beyond |

368 | Performance of scaled self-interaction correction to semilocal functionals | Bhattarai, Puskar; Shahi, Chandra; Wagle, Kamal; Santra, Biswajit; Perdew, John | Here, we apply a scaled PZ SIC to LSDA, PBE, and SCAN and calculated different properties such as electron affinity, ionization potential, barrier height, atomization energy, and bond length of some representative test sets. | Session 23: DFT and Beyond |

369 | The Connector Theory Approach: Principles and Development of New Density Functionals | Reining, Lucia; Aouina, Ayoub; Vanzini, Marco; Panholzer, Martin; Wetherell, Jack; Gatti, Matteo | In this talk we will show how model results can be used in an in principle exact way, called “Connector Theory”, in order to describe observables and systems of interest. | Session 23: DFT and Beyond |

370 | Nonadiabatic electron dynamics in time-dependent density-functional theory at the cost of adiabatic local density approximation. | Gulevich, Dmitry; Zhumagulov, Yaroslav; Vagov, Alexei; Tokatly, Ilya; Perebeinos, Vasili | We propose a computationally efficient approach to nonadiabatic electron dynamics in time-dependent density functional theory (TDDFT) based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped oscillators. | Session 23: DFT and Beyond |

371 | Imitating beyond-DFT calculations via external on-site potentials | Kumar, Nitin; Lany, Stephan | In this direction, we aim to reproduce the beyond-DFT level by using angular-momentum and energy-dependent external on-site potentials. | Session 23: DFT and Beyond |

372 | First Principles Derivation of the Effect of Geometric Noise on Distributions of Electronic Properties using the Effective Stochastic Kohn-Sham Potential Method | Scher, Jeremy; Chakraborty, Arindam | In this work, we present a new approach called the effective stochastic Kohn-Sham potential (ESKS) method to address this challenge. | Session 23: DFT and Beyond |

373 | Towards Spectroscopic Accuracy for In-Silico Materials Design | Sedova, Ada; Pandey, Anup; Ramirez-Cuesta, Anibal | We present a new approach for enabling highly accurate prediction of non-equilibrium behavior of large supramolecular organic systems for in-silico design of novel functional materials. | Session 23: DFT and Beyond |

374 | Understanding the interplay between hole localization and reactivity in photoionized water clusters using real-time Time-Dependent Density Functional Theory | Sharma, Vidushi; Fernandez Serra, Marivi | In this work, we examine the scope of rt-TDDFT-based methods for analyzing ultrafast processes in photoexcited systems. | Session 23: DFT and Beyond |

375 | Approaches for Non-Adiabatic Functional Approximations in TDDFT | Lacombe, Lionel; Maitra, Neepa | We discuss different approaches to develop functionals that build in memory into new non-adiabatic exchange-correlation functionals. | Session 23: DFT and Beyond |

376 | Plasmon dispersion and the role of the exact constraints on exchange-correlation kernels within time-dependent density functional theory | Ruzsinszky, Adrienn; Neupane, Bimal; Ruan, Shiqi; Adhikari, Santosh; Neupane, Santosh; Nepal, Niraj | Our current work for the jellium model introduces recent model exchange-only and exchange-correlation kernels and discusses the relevance of some exact constraints [2,3] in the construction of the kernel. | Session 23: DFT and Beyond |

377 | Nonlocal energy optimized (NEO) kernel for the formation energies of alloys and surface energies of metals | Neupane, Bimal; Nepal, Niraj; Adhikari, Santosh; Ruzsinszky, Adrienn | In this work, we are using the nonlocal energy-optimized (NEO) exchange-only kernel [1,2] to assess the formation energies of some intermetallic alloys and surface energies of some metals. | Session 23: DFT and Beyond |

378 | Predicting the accurate structural and energetic properties of copper-gold alloys using random phase approximation | Nepal, Niraj; Adhikari, Santosh; Bates, Jefferson; Ruzsinszky, Adrienn | The inclusion of thermal correction or the long-range dispersion provides a negligible contribution to the formation energies estimated with semilocal density functional theory. | Session 23: DFT and Beyond |

379 | Non-Adiabatic Quantum Molecular Dynamics Investigation of Hot Carrier Dynamics in Dielectric Polymers under High Electric Fields. | Linker, Thomas; Tiwari, Subodh; Kumazoe, Hiroyuki; Fukushima, Shogo; Kalia, Rajiv; Nakano, Aiichiro; Ramprasad, Ramamurthy; Shimojo, Fuyuki; Vashishta, Priya | In this work we have ported NAQMD to study excited hot charge carriers involved in dielectric break down of organic polymers under high electric fields. | Session 23: DFT and Beyond |

380 | Nonadiabatic Electron Nuclear Dynamics in TDDFT with Variational Quantum Nuclei | Lively, Kevin; Albareda, Guillermo; Kelly, Aaron; Sato, Shunsuke; Rubio, Angel | In this talk we develop a trajectory based variational ansatz which treats the electronic system at the level of time-dependent density functional theory, while simultaneously incorporating a nonadiabatic quantum mechanical description of the nuclei. | Session 23: DFT and Beyond |

381 | Long-Range Correlations in Density Functional Theory | Gould, Tim | This talk will discuss the origins of key types of long-range correlations in density functional theory, and consider physical, chemical and mathematical perspectives on the problem. | Session 23: DFT and Beyond |

382 | Embedding tools to improve density functionals. | Wasserman, Adam | We use density embedding theory to examine the behavior of the non-additive contribution to the XC energy and to propose physically-motivated approximations for this contribution as atoms dissociate. | Session 23: DFT and Beyond |

383 | Kohn-Sham accuracy at a fraction of the cost: Nonlocal subsystem DFT and orbital-free DFT | Pavanello, Michele | In this presentation, we employ latest-generation nonlocal KEDF 1,2 in subsystem DFT 3 and orbital-free DFT 4 simulations. | Session 23: DFT and Beyond |

384 | Absolutely Localized Multi-reference DFT Embedding | Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason | Quantum embedding methods provide a strategy for performing localized highly accurate calculations on chemical systems while not incurring high cost computational scaling. | Session 23: DFT and Beyond |

385 | Towards an orbital-free kinetic energy density functional for molecular systems | Akin-Ojo, Omololu | Towards an orbital-free kinetic energy density functional for molecular systems | Session 23: DFT and Beyond |

386 | Analytic inversion procedure for the exact non-additive kinetic potential functional Vnad | Banafsheh, Mojdeh; Kronik, Leeor; Gould, Tim; Strubbe, David; Wesolowski, Tomasz | We report here an inversion procedure to generate reference V nad for weakly overlapping ρ A and ρ B. To obtain the exact V nad we used an analytical inversion procedure that we proposed (M. Banafsheh, T.A. Wesolowski, Int. | Session 23: DFT and Beyond |

387 | Bond energies of molecules using optimal transport theory for the strictly-correlated-electron (SCE) limit of Density-Functional-Theory | Deshmukh, Kshiteej; Dayal, Kaushik | We incorporate the Kantorovich solution within the KS-DFT framework and solve it using the finite element method. | Session 23: DFT and Beyond |

388 | How accurate can a metaGGA+vdW functional be simultaneously for chemisorption and physisorption of molecular adsorption on transition metal surfaces? | Kothakonda, Manish; Zhang, Ruiqi; Ning, Jinliang; Furness, James; Sun, Jianwei | In this work, we combine the semi-local meta-GGA made simple (MGGA_MS) functional with the rvv10 vdW correction [1-3]. | Session 23: DFT and Beyond |

389 | Asymptotic behavior of the exchange-correlation energy density and the Kohn-Sham potential in density functional theory: exact results and strategy for approximations | Kraisler, Eli | In this talk I focus on two such exact properties: the asymptotic behavior of the xc energy density per particle, e xc[ n]( r), and the asymptotic behavior of the Kohn-Sham potential, v xc[ n]( r), in finite many-electron systems. | Session 23: DFT and Beyond |

390 | Methods of corrections to to GEA approximations of the Pauli potential | Redd, Jeremy; Cancio, Antonio | We propose a smooth non-analytic stitching function to correct the error in the near nuclear region for Pauli potential GEAs, and explore the outer core. | Session 23: DFT and Beyond |

391 | Practical Density Functional Theory Beyond the Zero-Sum Limit: M11plus | Verma, Pragya; Janesko, Benjamin; Wang, Ying; He, Xiao; Scalmani, Giovanni; Frisch, Michael; Truhlar, Donald | This model effectively uses like-spin exchange to model opposite-spin correlation, producing a "zero-sum" tradeoff in performance for some classes of problems, including bond energies vs. barrier heights or valence vs. Rydberg excitations. | Session 23: DFT and Beyond |

392 | Numerical analysis of thermodynamic limit extrapolation power-laws in the uniform electron gas using connectivity-twist-averaged coupled cluster doubles theory | Mihm, Tina; Yang, Bingdi; Weiler, Laura; McIsaac, Alexandra; Grueneis, Andreas; Ramadugu, Sai; Shepherd, James | We recently developed a coupled-cluster theory method in the uniform electron gas (UEG) for improving twist averaging in solids [1]. | Session 23: DFT and Beyond |

393 | Structural effects on excitonic interactions in functional materials from first principles | Refaely-Abramson, Sivan | In this talk, I will describe a computational assessment of the relation between excitonic phenomena and material structure and design, using many-body perturbation theory within the GW and Bethe-Salpeter equation (GW-BSE) approach. | Session 23: DFT and Beyond |

394 | The Accuracy of a Tuned Screened Range-Separated Hybrid DFT for Describing Electronic and Optical Properties of Defective Semiconductors | Lewis, Kirk; Ramasubramaniam, Ashwin; Sharifzadeh, Sahar | In particular, tuned and screened range-separated hybrid (SRSH) hybrid methods have been shown to provide MBPT accuracy at the cost of hybrid DFT for many materials. | Session 23: DFT and Beyond |

395 | UNDERSTANDING EXCITONS IN STACKED PERYLENE DIIMIDE DERIVATIVES | Mukazhanova, Aliya; Trerayapiwat, Kasidet Jing; Sharifzadeh, Sahar | Here, we investigate the optical properties of recently synthesized stacked perylene diimide derivatives via time-dependent density functional theory with a Franck-Condon Herzberg-Teller approximation of vibronic effects, validating our approach by comparison to measurement. | Session 23: DFT and Beyond |

396 | First-principles investigations of structure and vibrations of c(4×2) PF3 on Cu(001) | Karimitari, Nima; Lewis, Steven | We will present detailed calculational evidence, including phonon density of states and projected density of states to support the rich structural and vibrational behavior that this system affords. | Session 23: DFT and Beyond |

397 | First-principles simulations of photocatalytic systems for hydrogen production | Lemay, Samuel; Antonius, Gabriel | In the present work, we focus on Co(bpy)2 and Co(bpym)2 where (bpy) is a bipyridine ligand and (bpym) is a bipyridine mimic. | Session 23: DFT and Beyond |

398 | The Dirac equation and its implications for density functional theory-based calculations of materials containing heavy elements | Rehn, Daniel; Wills, John; Mattsson, Ann | Working towards that goal, we have developed a code, called dirac-fp, that solves the Dirac-Kohn-Sham equations under the assumption of a vanishing orbital current. | Session 23: DFT and Beyond |

399 | Effect of functional -NH2 groups on sensitization of 3,6-diaminocarbazole towards Picric Acid | Kumar, Vishal; Satapathi, Soumitra | In this paper we demonstrate an opto-chemical sensor for explosive detection by using a carbazole derivative, namely 3,6-diaminocarbazole (DAC) (Φ f=49%), was synthesized through controlled nitration of the carbazole (Φ f=42%) with fuming nitric acid. | Session 23: DFT and Beyond |

400 | Charge Transport Properties of Biomolecules | Aggarwal, Abhishek; BAG, SAIENTAN; Venkatramani, Ravindra; Jain, Manish; Maiti, Prabal | Using the dsRNA morphology from MD simulations, we use a multiscale method involving ab initio DFT calculations and Kinetic Monte Carlo (KMC) simulations to estimate the conductance of dsRNA and find that the conformational changes drastically affect its conductance. | Session 23: DFT and Beyond |

401 | Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study | Kaspi-Kaneti, Ariela; Bhandari, Srijana; Dunietz, Barry | We present design principles of cyanide bridged Platinum-Iron complexes as novel Platinum(IV) anti-cancer prodrugs that bear the potential of high selectivity towards cancerous cells. | Session 23: DFT and Beyond |

402 | Detection of DNA nucleotides with Nanopores and Nanogaps from 2D Materials beyond Graphene: First Principle Studies | Tayo, Benjamin | We present the results of computational studies on nano-bioelectronic devices combining the superb properties of 2D materials beyond graphene with DNA nucleotides. | Session 23: DFT and Beyond |

403 | Electronic and optical properties of halide perovskite quantum dots: a DFT and TDDFT study. | Koliogiorgos, Athanasios; Garoufalis, Christos; Galanakis, Iosif; Baskoutas, Sotirios | In this study, we present a wide spectrum of different hybrid halide perovskite cuboid-like QDs with the general formula of ABX 3 (A = Cs, CH 3NH 3; B = Pb, Sn, Ge, Ca, Sr and X = Cl, Br, I) with varying sizes below and near the Bohr exciton radius. | Session 23: DFT and Beyond |

404 | Efficient and Accurate Fully Relativistic Density Functional Treatment for Molecules and Periodic Solids | Zhao, Rundong; Yu, Victor; Zhang, Kimberly; Xiao, Yunlong; Zhang, Yong; Liu, Wenjian; Blum, Volker | A fully relativistic density functional method (called quasi-four-component algorithm, Q4C) in combination with numeric atom-centered orbital (NAO) basis functions is presented. | Session 23: DFT and Beyond |

405 | An Electronic Structure Approach to Understand Charge Transfer & Transport in Organic Semiconducting Materials | Bhandari, Srijana | Here, we develop the approach to address non-equilibrium conditions by using RSH functionals within NEGF formulation to study conductance. | Session 23: DFT and Beyond |

406 | Steady-State Density Functional Theory for quantum transport and spectral functions | Stefanucci, Gianluca; Kurth, Stefan; Jacob, David; Sobrino, Nahual | After revisiting the fundamentals of i-DFT we apply the formalism to strongly correlated quantum dots at finite current and temperature. | Session 23: DFT and Beyond |

407 | Linearized GW density matrix for molecules | Bruneval, Fabien | Based on a comprehensive benchmark of 34 molecules, we compare the quality of the ionization potential [1] electronic density, Hartree energy, exchange energy, and the Fock operator expectation values [2] against other well-established quantum chemistry techniques. | Session 23: DFT and Beyond |

408 | Dynamical excitations of charge states in diamond color centers | Pereira Dos Santos, Tatiane; Schleife, Andre | We perform a time-dependent computational study of nitrogen-vacancy centers in diamond under ion irradiation. | Session 23: DFT and Beyond |

409 | Recent progress in the first-principles quantum Monte Carlo: New algorithms in the all-electron calculations | Nakano, Kosuke; Maezono, Ryo; Sorella, Sandro | I will present basic ideas of the new algorithms and show several applications such as a binding energy calculation of the sodium dimer[1]. | Session 23: DFT and Beyond |

410 | Thermo-Optical Properties of Organic Verdazyl Biradicals via UV-VIS Spectroscopy | Gunaydin-Sen, Ozge; Clark, Caitlyn; Ingram, Emily; Brook, David | The analysis suggests, stronger excitations are representative of π→π* transitions while the weaker excitations are representative of forbidden π→π* transitions. | Session 23: DFT and Beyond |

411 | Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? | Santra, Biswajit; Perdew, John | Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? | Session 23: DFT and Beyond |

412 | Constrained optimization of Fermi-orbital descriptors | Trepte, Kai; Peralta, Juan; Jackson, Koblar | In this work, we present a way to constrain the FODs. | Session 23: DFT and Beyond |

413 | New Algorithms for the Fermi-Löwdin Orbital Self-Interaction Correction Calculations. | Sharkas, Kamal; Peralta, Juan; Jackson, Koblar | We propose new algorithms that aim to speed up and extend the applicability of this methodology. | Session 23: DFT and Beyond |

414 | Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters | Wagle, Kamal; Santra, Biswajit; Sharkas, Kamal; Akter, Sharmin; Zope, Rajendra; Baruah, Tunna; Jackson, Koblar; Peralta, Juan; Perdew, John | We have used LSDA, PBE, SCAN, and the Fermi-Löwdin orbital self-interaction correction (FLOSIC) 1 in conjunction with these DFAs to calculate the binding energies of neutral, protonated [H 3O +(H 2O) n], and deprotonated [OH -(H 2O) n] water clusters, where n denotes the number of water molecules. | Session 23: DFT and Beyond |

415 | Study of water cluster anions using the self-interaction corrected density functional approximations | Vargas, Jorge; Ufondu, Peter; Baruah, Tunna; Jackson, Koblar; Zope, Rajendra | The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the vertical detachment energy especially for the SIC-PBE wherein the MAE of vDEs with respect to CCSD(T) is only 17 meV, the best amongst all approximations compared in this work. | Session 23: DFT and Beyond |

416 | Fermi-Lowdin orbital self-interaction corrections applied to water clusters: Polarizabilities, dipole moments, and ionization energies | Akter, Sharmin; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We examine the effect of self-interaction correction on the static dipole polarizabilities of small water clusters (H2O)n for n=1-6 using the Fermi-Lowdin self-interaction correction (FLOSIC) method. | Session 23: DFT and Beyond |

417 | Quasiparticle Energies and Excitation Energies from Ground State DFT Calculations | Yang, Weitao | To achieve a universal elimination of these two errors, we developed a localized orbital scaling correction (LOSC) framework. | Session 23: DFT and Beyond |

418 | Self-consistent first-principles method for extended Hubbard interactions | Lee, Sang-Hoon; Son, Young-Woo | In this presentation, we suggest a scheme to compute the Hubbard parameters self-consistently and ab initio without additional computations for a set of parameters of U and V. | Session 23: DFT and Beyond |

419 | Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3 | Ricca, Chiara; Timrov, Iurii; Cococcioni, Matteo; Marzari, Nicola; Aschauer, Ulrich | Here, for the first time, we apply the extended Hubbard DFT+U+V approach, including on-site (Ti- 3d) as well as inter-site (Ti- 3d and O- 2p) electronic interactions, to study oxygen-deficient STO with Hubbard U and V parameters computed self-consistently via density-functional perturbation theory. | Session 23: DFT and Beyond |

420 | Spectral function database for correlated materials using beyond-DFT methods | Mandal, Subhasish; Haule, Kristjan; Rabe, Karin; Vanderbilt, David | Various beyond DFT methods, such as meta-GGA, hybrid functionals, GW approximation, or dynamical mean-field theory have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods are when applied to a given strongly correlated solid. | Session 23: DFT and Beyond |

421 | Assessment of excited-state molecular geometries with optimally-tuned range-separated hybrid functionals | Kretz, Bernhard; Egger, David | Our focus lies on structural parameters (e.g., bond lengths, bond angles, etc.) of the lowest-excited singlet states, which we compare to high accuracy wave-function data from literature to benchmark our results. | Session 23: DFT and Beyond |

422 | Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma | Lee, Joonho; Head-Gordon, Martin | We show that using complex, spin-restricted orbitals in Kohn-Sham (KS) density functional theory allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS) orbitals [1]. | Session 23: DFT and Beyond |

423 | "Implementation of imaginary time dependent density functional theory to periodic and noncollinear systems" | McFarland, John | We extend imaginary time dependent density functional theory to periodic systems using a modification of the DFT package Quantum ESPRESSO, with the option of noncollinear and DFT+U calculations. | Session 23: DFT and Beyond |

424 | PyProcar: A Python library for electronic structure pre/post-processing | Herath, Uthpala; Tavadze, Pedram; He, Xu; Bousquet, Eric; Singh, Sobhit; Munoz, Francisco; Romero, Aldo | We present PyProcar, a Python package providing graphical representations for electronic structure calculations including band structures and Fermi surfaces as a function of atomic and/or s, p, d, f – orbital projected wavefunctions. | Session 23: DFT and Beyond |

425 | Ultrafast Spin Dynamics with TDDFT | Elliott, Peter | In this talk I will review our findings so far and hope to convince you that ultrafast spin dynamics has been a real success story for TDDFT. | Session 23: DFT and Beyond |

426 | A real-time TDDFT study of CDW phase under femtosecond optical pulse in monolayer 2H-NbSe2 | Ahmed, Towfiq; Zhu, Jian-Xin | In this study, we performed RT-TDDFT calculations to study how the higher-harmonic generation (HHG) behaves in CDW and non-CDW phases of monolayer NbSe2 under different laser field intensities. | Session 23: DFT and Beyond |

427 | Emergence of band gaps, mass enhancement and Jahn-Teller distortions in AFM and PM 3d Oxides from polymorphous DFT | Zunger, Alex; Varignon, Julien | We explored the alternative option of staying within (single determinant) DFT but getting rid of N-DFT. | Session 23: DFT and Beyond |

428 | Characterizing Single-Molecule Magnets using Density Functional Theory | Fitzhugh, Henry; Furness, James; Sun, Jianwei | Many single-molecule magnets are too large for analysis using high-level wavefunction theories, making density functional theory (DFT) an attractive choice. | Session 23: DFT and Beyond |

429 | Exchange-correlation magnetic fields in spin-density-functional theory | Pluhar, Edward; Ullrich, Carsten | We obtain exact benchmark solutions for two electrons on four-site extended Hubbard lattices over a wide range of interaction strengths, and compare exact xc potentials and magnetic fields with approximations obtained from orbital-dependent xc functionals. | Session 23: DFT and Beyond |

430 | A benchmark of predicting magnetic structures using a combination of the cluster multipole expansion and LSDA | Huebsch, Marie-Therese; Nomoto, Takuya; Suzuki, Michi-To; Arita, Ryotaro | A benchmark of predicting magnetic structures using a combination of the cluster multipole expansion and LSDA | Session 23: DFT and Beyond |

431 | TDDFT for spin waves in two-dimensional systems: orbital-based approximations | Anderson, Matthew; Ullrich, Carsten | Instead, we use orbital-based approximations, most notably the Singwi-Tosi-Land-Sjolander (STLS) approach, generalized to systems with noncollinear spin. | Session 23: DFT and Beyond |

432 | The effect of removal of self-interaction error on the magnetic exchange couplings | Chang, Po-Hao; Mishra, Prakash; Zope, Rajendra; Baruah, Tunna | We implement this approach into the UTEP-NRLMOL and FLOSIC codes and apply it, along with Noodleman’s spin-projected (SP) broken-symmetry approach, to study the exchange coupling in a set of molecules. | Session 23: DFT and Beyond |

433 | Self-interaction-corrected electronic structure of Fe-based single-ion magnetic molecule | Karanovich, Anri; Yamamoto, Yoh; Trepte, Kai; Jackson, Koblar; Zope, Rajendra; Baruah, Tunna; Park, Kyungwha | We apply this method to a Fe-based single-ion magnetic molecule with large magnetic anisotropy barrier, using FLOSIC code, in order to study electronic and magnetic properties. | Session 23: DFT and Beyond |

434 | Fermi-Lowdin orbital self-interaction correction on magnetic properties of Cu(II)-acetate monohydrate | Mishra, Prakash; Yamamoto, Yoh; Zope, Rajendra; Baruah, Tunna | We study the magnetic properties of copper acetate monohydrate [Cu(CH3COO) 2(H 2O)] 2 using the Fermi-Lowdin orbital based self-interaction corrected (FLOSIC) density functional method. | Session 23: DFT and Beyond |

435 | Defects in Chalcogenide Compound Semiconductors for Photovoltaics | Rockett, Angus | The characterization methods discussed include scanning tunneling microscopy, nuclear magnetic resonance, and capacitance methods including scanning microwave impedance microscopy. | Session 24: Defects: Structure and Strain 1 |

436 | Does lattice expansion really occur in defected low-temperature GaAs? | Escano, Mary Clare; Nguyen, Tien Quang; Kasai, Hideaki; Tani, Masahiko | We propose that the observed expansion maybe due to the increased bonds near the defect. | Session 24: Defects: Structure and Strain 1 |

437 | Off-centered Pb Interstitials in PbTe | Park, Sungjin; Ryu, Byungki | So we assumed Pb interstitial (Pb Int) as the major defect in PbTe instead V Te because it not only exhibited the second-lowest formation energy, but also could be responsible for the lattice parameter increase. | Session 24: Defects: Structure and Strain 1 |

438 | Quantifying Cation Disorder in ZnGeP2Thin Films Using Resonant Energy X-ray Diffraction | Schnepf, Rekha; Levy-Wendt, Ben; Tellekamp, Brooks; Ortiz, Brenden; Melamed, Celeste; Schelhas, Laura; Stone, Kevin; Toney, Michael; Toberer, Eric; Tamboli, Adele | In this work, we investigate two different methods to quantify cation ordering in ZnGeP 2thin films: a stretching parameter calculated from lattice constants (c/a), and an order parameter determined from the cation site occupancies (S). | Session 24: Defects: Structure and Strain 1 |

439 | Phonon Dispersion in Anisotropic Dilute Alloys by Weighted Dynamical-Matrix Approach | Aziziha, Mina; Akbarshahi, Saeed; Ghosh, Sayandeep; Pramanik, Prativa; Lewis, James; Romero, Aldo; Pittala, Suresh; Thota, Subhash; Seehra, Mohindar; Johnson, Matthew | We propose weighted dynamical-matrix (WDM) approach for calculating optical phonon spectra that is applicable to such complex alloys for a large range of alloying elements. | Session 24: Defects: Structure and Strain 1 |

440 | Simulations of Nitrogen Incorporation into GaAsN Alloys: The Role of Lattice Relaxation | Oliphant, Emily; Goldman, Rachel; Qi, Liang; Jen, Timothy; Tsui, Albert; Chowdhury, Drimik; Wang, Yongqiang | Here, we utilize density functional theory to compute minimum energy positions of NAs and surrounding neighbors. | Session 24: Defects: Structure and Strain 1 |

441 | Diffusion of Acceptor Dopants in Atomically Precise Devices | Ivie, Jeffrey; Anderson, Evan; Schmucker, Scott; Tracy, Lisa; Campbell, DeAnna; Scrymgeour, David; Katzenmeyer, Aaron; Mendez, Juan; Lu, Ping; Gao, Xujiao; Ward, Dan; Bussmann, Ezra; Lu, Tzu-Ming; Misra, Shashank | Here, we present our work in understanding the diffusion processes of acceptor dopants during CMOS compatible AP processing, which demonstrates highly counterintuitive behavior compared to donor dopants. | Session 24: Defects: Structure and Strain 1 |

442 | p-Type Doping of Pyrite FeS2 | Voigt, Bryan; Moore, William; Ray, Debmalya; Manno, Michael; Jeremiason, Jeff; Gagliardi, Laura; Aydil, Eray; Leighton, Chris | Here, we demonstrate p-doping by introducing phosphorus (P) during growth. | Session 24: Defects: Structure and Strain 1 |

443 | Insulator-Metal Transition in Co-Doped Pyrite FeS2 Single Crystals | Das, Bhaskar; Voigt, Bryan; Maiti, Moumita; Moore, William; Manno, Michael; Aydil, Eray; Leighton, Chris | In this work the problem of surface conduction is circumvented via a contacting scheme that provides access to the bulk, enabling wide- T-range transport studies of Co-doped FeS 2 single crystals. | Session 24: Defects: Structure and Strain 1 |

444 | Toward Deterministic Doping of Silicon via Dopant Containing Homopolymer | Perego, Michele; Seguini, Gabriele; Arduca, Elisa; Nomellini, Andrea; Caruso, Francesco; Sparnacci, Katia; Antonioli, Diego; Gianotti, Valentina; Chiarcos, Riccardo; Laus, Michele | In this talk, we will review our results on this topic providing preliminary data on the development of a deterministic doping strategy based on self-assembly materials. | Session 24: Defects: Structure and Strain 1 |

445 | Epitaxial growth, structure, and properties of MgZrN2, an emerging nitride semiconductor | Bauers, Sage; Mangum, John; Perkins, John; Lany, Stephan; Zakutayev, Andriy | This talk will focus on Mg xZr 2-xN 2. | Session 24: Defects: Structure and Strain 1 |

446 | Proton radiation-induced enhancement of conductivity of composite amorphous/nanocrystalline silicon thin films | Razieli, Zvie; Bosch, Nathan; Baby, Lagy; Stolik Valor, Lis; Yohay, Rachel; Rusack, Roger; Kakalios, James | Proton radiation-induced enhancement of conductivity of composite amorphous/nanocrystalline silicon thin films | Session 24: Defects: Structure and Strain 1 |

447 | Impurity diffusion induced dynamic electron donors in semiconductors | Liu, Wen-Hao; Luo, Jun-Wei; Li, Shu-Shen; Wang, Lin-Wang | Here, we present that the diffusion process in semiconductors can involve nonadiabatic electron excitations, rending it to be a more complicated process. | Session 24: Defects: Structure and Strain 1 |

448 | How to Define Electric Potential in a Polarized Polymer Electrolyte Why is it Important? | Balsara, Nitash | We apply this theory to polymer electrolytes that are examined under a constant direct current (dc). | Session 25: Electric Polarization and Polymer Physics |

449 | The impact of chemical modification on charge injection at metal/polyolefin interfaces | Wang, Yiyuan; Unge, Mikael; Laihonen, Sari; Mostofi, Arash | In this work, we study charge injection at metal/polymer interfaces for two polymers commonly used in high-voltage applications, namely polyethylene (PE) and polypropylene (PP). | Session 25: Electric Polarization and Polymer Physics |

450 | Field-theoretic study of salt-induced order and disorder in a polarizable diblock copolymer | Grzetic, Douglas; Delaney, Kris; Fredrickson, Glenn | We study a salt-doped polarizable symmetric diblock copolymer using a recently-developed field theory that self-consistently embeds dielectric response, ion solvation and van der Waals (vdW) attractions via the attachement of classical Drude oscillators and/or fixed dipoles to the constituent fluid elements. | Session 25: Electric Polarization and Polymer Physics |

451 | Nanostructure and Local Dynamic Effects on Ionic Conductivity of Polymer-Grafted Nanoparticles in Ionic Liquids | Liu, Siqi; Tyagi, Madhusudan; Akcora, Pinar | In this talk, I will present our recent results about structures and dynamics of poly(methyl methacrylate) (PMMA)-grafted iron oxide nanoparticles in (1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide) (HMIM-TFSI) / solvent mixtures. | Session 25: Electric Polarization and Polymer Physics |

452 | Capacitance of films containing polymerized ionic liquids | Kumar, Rajeev; bocharova, Vera; Mahalik, Jyoti; Silmore, Kevin | To develop an understanding of electric field-induced transformations of electrode-polymer interfaces, we have studied electrified interfaces of an imidazolium based polymerized ionic liquid (PolyIL) using combinations of broadband dielectric spectroscopy (BDS), specular neutron reflectivity and simulations based on the Rayleigh dissipation function formalism. | Session 25: Electric Polarization and Polymer Physics |

453 | Comparing Stockmayer Fluid Simulation and Experiment: Ion Solvation with Permanent Dipoles | Shock, Cameron; Nakamura, Issei; Frischknecht, Amalie; Stevens, Mark | In this talk, we validate our model concept by considering monovalent and divalent ions dissolved in various non-polymeric solvents, such as water and methanol. | Session 25: Electric Polarization and Polymer Physics |

454 | Enhancing the Dielectric Breakdown Strength of Solid-State Polymer Capacitors by Chain End Manipulations | Singh, Maninderjeet; Wu, Wenjie; Dong, Mei; Tran, David; Wooley, Karen; Pradhan, Nihar; Raghavan, Dharmaraj; Karim, Alamgir | In this work, we enhanced the energy density of polymer capacitor by using well-ordered high molecular weight block copolymer (BCP), in which the chain ends are segregated to narrow zones. | Session 25: Electric Polarization and Polymer Physics |

455 | Dendrimer Approach toward High Permittivity Polymer Dielectrics for Electrical Energy Storage | Chen, Beibei; Daymon, Samantha; Kareem, Oluwapelumi; Redding, McKenna; Olson, Brian; Hassan, Mohamed; Grayson, Scott; Nazarenko, Sergei | It has been shown in this study that well dried films prepared from second generation dendrimer (D2) (T g ~ 50 oC) synthesized using 2,2-bis(hydroxymethyl)propionic acid monomer (bis-MPA) demonstrate at room temperature a fairly high DP = 10.5 and low DF = 0.014 in the kHz range of frequencies. | Session 25: Electric Polarization and Polymer Physics |

456 | High κ polymers of intrinsic microporosity: A new class of high-temperature and low-loss dielectrics for microelectronic applications | Zhu, Lei; Zhang, Zhongbo; Kwok, Man Hin | In this work, organo-soluble polymers of intrinsic microporosity (PIMs) are reported for the first time to show desirable dielectric properties with high permittivity (or κ), high temperature capability, and low dielectric loss. | Session 25: Electric Polarization and Polymer Physics |

457 | Phase equilibria in P(TrFE-VDF): conformation and chirality | Zhang, Bing; Lu, Wenchang; Liu, Yang; Xu, Wenhan; Haibibu, Aziguli; Han, Zhubing; Wang, Qing; Bernholc, Jerry | We show that the MPB forms due to intrachain rather than interchain conformation competition between the planar all-trans and 3/1-helical conformations in single P(VDF-TrFE) chains [2]. | Session 25: Electric Polarization and Polymer Physics |

458 | Ionic and Local Electric Polarization Effects in Polymers | Floudas, George | We propose a stick and jump model for ion motion in PILs. | Session 25: Electric Polarization and Polymer Physics |

459 | Gauge invariance of heat and charge transport coefficients | Baroni, Stefano | In this talk I will review these concepts and report on some key applications of them to liquids and glasses. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

460 | Microscopic derivation of coarse-grained, energy-conserving generalized Langevin dynamics | Izvekov, Sergei | We present here a rigorous microscopic derivation of energy conserving variants of the CG GLE dynamics by extending the CG equations of motion to include the GLE for certain internal energy observables of the microscopic system. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

461 | Cavity Control of Nonlinear Phononics | Juraschek, Dominik; Neuman, Tomas; Flick, Johannes; Narang, Prineha | We demonstrate here theoretically that optical cavities can be used to control the redistribution of energy from a highly-excited coherent infrared-active phonon state into the other vibrational degrees of freedom of the system. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

462 | A hydrodynamic description of the vibrational modes of ordered and disordered systems. | baggioli, matteo; zaccone, alessio | In this talk we provide such description using a hydrodynamic- effective field theory approach. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

463 | Angular momentum radiation from current-carrying molecular junctions | Zhang, Zuquan; Lü, Jing-Tao; Wang, Jian-Sheng | We study the radiation of angular momentum (AM) from current-carrying molecular junctions using the nonequilibrium Green’s function method. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

464 | Ultrafast dynamics of hot carriers in bulk semiconductors and in accumulation layer: energy relaxation and screening effects. | Sjakste, Jelena | In this work, we will present our new results, both experimental and theoretical, on hot electron relaxation in silicon. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

465 | Finite temperature full multiple scattering calculation of ultrafast x-ray absorption spectroscopy | Tan, Tun Sheng; Rehr, John; Kas, Joshua | We present a finite temperature multiple scattering Green’s function calculations of XAS, which accounts for the finite T e of the system, to describe these extreme conditions. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

466 | Variational Treatment Beyond the Mean-Field Approximation for the Half-Filled SSH model | Fomichev, Stepan; Berciu, Mona | Motivated by the successes of the momentum average approximation applied to a single Holstein polaron, and extensions to boson-modulated hopping and multiple phonon branches, we generalize the technique to a half-filled (one carrier per unit cell) one-dimensional SSH model. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

467 | Nanoscale Friction Control in Transition Metal Dichalcogenides | Cammarata, Antonio; Polcar, Tomas | We propose a phonon-mode based method to identify possible sliding paths, to tune the corresponding sliding energy barriers and to characterize and control frictional/dissipation energy channels. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

468 | Electrical tuning of vibrational modes in transition metal dichalcogenides | Belviso, Florian; Polcar, Tomas; Cammarata, Antonio | To this aim, we studied the atomic scale tribological properties of transition metal dichalcogenides (TMDs) by using ab initio techniques. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

469 | Effect of the presence of small molecule of contaminants on nanofriction in layered MX2 Transition Metal Dichalcogenides: An ab initio investigation | Missaoui, Jamil; Polcar, Tomas; Cammarata, Antonio | In the present work, we study the intrinsic friction in MX 2 (M = transition metal, X = chalcogen anion) TMDs in the presence of small molecules of contaminants from the atmosphere. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

470 | The Order of Longitudinal and Transverse Optical Phonon Modes in Monoclinic Oxides | Korlacki, Rafal; Schubert, Mathias; Mock, Alyssa; Knight, Sean; Darakchieva, Vanya | The analysis of the limiting frequencies within the Born-Huang approach reveals that TO-LO pairs either belong to inner or outer phonon modes. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

471 | Quantifying Uncertainty in First-Principles Predictions of Phonon Properties and Thermal Conductivity | McGaughey, Alan; Parks, Holden; Viswanathan, Venkat | We present a robust method for quantifying the uncertainty in phonon properties and thermal conductivity predicted from density functional theory calculations using the BEEF-vdW exchange-correlation (XC) functional. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

472 | From Coherent State Statistics to the Frozen Phonon Model | Fechisin, Christopher; Heller, Eric | We present a formalism for employing the basis of coherent states for analytical and numerical computations involving systems at thermal equilibrium. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

473 | Anomalous elasticity of 2D materials beyond self–consistent approximation | Saykin, David; Burmistrov, Igor; Kachorovskii, Valentin; Gornyi, Igor | We study elastic properties of two–dimensional crystalline materials, such as graphene. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

474 | Continuity of phonon dispersion curves in layered ionic crystals | Holzwarth, Natalie A; Li, Yan; Kerr, William | In this work, we extend the analysis to include the transverse phonon-photon modes as well. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

475 | Theoretical Analysis of Vibrational Lineshapes from Molecular Dynamics | Cupo, Andrew; Tristant, Damien; Rego, Kyle; Meunier, Vincent | To that end, we derived the spectral lineshapes for arbitrary simulation lengths, while retaining the frequency shift and lifetime as fitting parameters. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

476 | Influence of spin-orbit coupling and Rashba interaction on the electron-phonon renormalized electronic energy levels | Brousseau-Couture, Véronique; Gonze, Xavier; Cote, Michel | We explicitly compute e-p coupling energies and ZPR for binary semiconductors, using density-functional perturbation theory (DFPT), with and without SOC. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

477 | Anharmonicity in Zirconium Hydrides: a first-principles study combined with inelastic neutron scattering | Zhang, Jiayong; Cheng, Yongqiang; Kolesnikov, Alexander; Bernholc, Jerry; Lu, Wenchang; Ramirez-Cuesta, Anibal | We investigate anharmonic phenomena in these materials using inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

478 | Phonon-induced topological phase transition in SnTe | Querales-Flores, Jose; Aguado-Puente, Pablo; Dangic, Dorde; Cao, Jiang; Todorov, Tchavdar; Grüning, Myrta; Fahy, Stephen; Savic, Ivana | In this work, we calculate the temperature renormalization of the electronic band structure of SnTe. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

479 | Phonon renormalization and four-phonon scattering in semiconductors and insulators | Ravichandran, Navaneetha Krishnan; Broido, David | To address this issue, we present a novel ab initio method that features an anharmonic many-body renormalization scheme to create well-defined phonon quasiparticles with weakened interactions, and includes both 3-phonon and 4-phonon scattering to obtain k [1]. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

480 | Ab-initio calculation of Seebeck coefficient of transition-metal elements | Akai, Hisazumi; Ko, Sonju | To overcome the difficulties, we included the effects of electron-phonon scattering in the calculation of S. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

481 | Understanding the Restoring Force From a Local Bonding Perspective: A First-Principles Picture of Phonons and Elasticity | Ritz, Ethan; Khalsa, Guru Bahadur; Ko, Hsin-Yu; Distasio, Robert; Benedek, Nicole | We use this approach to explore various perovskite oxides, exploring the chemical origins of elasticity, structural phase transitions, Grüneisen parameters, and thermal expansion properties, and discuss the possibility of enhancing or controlling these properties. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

482 | Finite temperature electronic properties of diamond and diamondoids | Kundu, Arpan; Govoni, Marco; Ceriotti, Michele; Gygi, Francois; Galli, Giulia | We present an approach to compute electron-phonon coupling which treats the motion of ions quantum mechanically, through the use of path-integral calculations, and the electronic states at the DFT or many-body-perturbation theory (MBPT) level. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

483 | Electronic structure and phonons in FeTi at high pressure | Khamala, Bethuel; Munoz, Jorge | We investigated the pressure dependence of the electronic structure and the phonon dispersions using density functional theory and uncovered an octahedral splitting with an energy difference that increases with pressure and a Kohn anomaly with a wavevector that decreases with pressure. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

484 | Theoretical Spectroscopy of 2D Materials: Exciton-phonon coupling in resonant Raman and luminescence spectroscopy | Wirtz, Ludger; Paleari, Fulvio; Molina-Sanchez, Alejandro; Cudazzo, Pier Luigi; Reichardt, Sven | We present our methods for the calculation of exciton-phonon coupling via a finite displacement [1] and via a diagrammatic approach [2,3], both using many-body perturbation theory. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

485 | Strong phonon-assisted Auger recombination in PbSe | Zhang, Xie; Shen, Jimmy; Van de Walle, Chris | With the example of the prototypical narrow-gap semiconductor PbSe, we demonstrate that this is not necessarily the case. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

486 | Fully Anharmonic, Non-Perturbative First-Principles Theory of Electronic-Vibrational Coupling in Solids | Zacharias, Marios; Scheffler, Matthias; Carbogno, Christian | In this work, we overcome both these approximations by performing fully anharmonic ab initio molecular dynamics ( aiMD) calculations and by accounting for the non-perturbative, self-consistent response of the wavefunctions along the aiMD trajectory. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

487 | Phonon-mediated Optical and Electronic Transport Properties of BAs | Bushick, Kyle; Mengle, Kelsey; Chae, Sieun; Deng, Zihao; Kioupakis, Emmanouil | To address this problem, we apply density functional and many body perturbation theory to understand its electronic and optical properties and guide device applications. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

488 | Electron and Phonon Hydrodynamics in Antimony | Jaoui, Alexandre; Fauque, Benoit; Behnia, Kamran | We present a study of the electrical and thermal resistivities in millimetric samples of the semimetal Sb down to sub-Kelvin temperatures. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

489 | Unraveling a New Heat Transport Regime at The Nanoscale. | Barbalinardo, Giuseppe; Chen, Zekun; Chen, Shunda; Donadio, Davide | We identify substantial gaps in the theoretical treatment of the quasi-ballistic transport regime, and we propose a new atomistic model to compute the thermal conductivity of nanoscale systems, including both quantum and finite boundaries effects. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

490 | Electron wind force in an atomistic non-equilibrium molecular dynamics simulation | Mandelli, Davide; Pellegrini, Franco; Santoro, Giuseppe; Tosatti, Erio | We demonstrate electronic friction on metals by addressing the reverse process – the force imparted on the atoms by the flow of an electronic current in the metal. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

491 | Thickness-dependent electron-phonon coupling and transport in metals from first principles | Kumar, Sushant; Sundararaman, Ravishankar | It has led to a renewed interest in the study of properties of metals and semiconductors in the low dimensional limit. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

492 | Phonon interactions in rock salt and fluorite structures | Fu, Lyuwen; Mathis, Mark; Xiao, Enda; Marianetti, Chris | We utilize our recently developed group theoretical approach which allows the extraction of the irreducible derivatives from finite displacement calculations on the smallest possible supercells using the smallest possible number of calculations. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

493 | Predictive calculations of electron and heat transport in ultra-wide-band-gap semiconductors | Kioupakis, Emmanouil; Mengle, Kelsey | Using first-principles calculations we calculate the electron-phonon coupling of β-Ga 2O 3 to understand the origin of the limits to the electron mobility and thermal conductivity. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

494 | Optical absorption in gallium oxide | Peelaers, Hartwin; Van de Walle, Chris | We performed a detailed first-principles study of these absorption processes in Ga 2O 3 [1,2], a material with promising applications in high-power devices and UV photodetectors. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

495 | Low and high field transport in 2-dimensional electron gas in β-(AlxGa1-x)2O3/Ga2O3 heterostructures | Kumar, Avinash; Singisetti, Uttam | We will present both the low- and high- field 2-DEG transport properties in the AlGa 2O 3/Ga 2O 3 heterostructure. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

496 | Phonon RIXS calculations using Green’s function Momentum Average technique | Bieniasz, Krzysztof; Berciu, Mona; Johnston, Steven | Our aim is to use the Momentum Average Green’s function technique and apply it to the problem of phonon RIXS calculations, thus going beyond the current dichotomy of exact diagonalization vs. perturbative expansion methods that are the two dominating methodologies in RIXS theory. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

497 | Phonon anharmonicity and structural transitions – neutron scattering and first-principles simulations | Delaire, Olivier | This presentation will focus on transitions potentially associated with soft mode condensation. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

498 | Ab initio study of electron and hole transport in a naphthalene crystal including polaron effects | Chang, Benjamin; Zhou, Jin-Jian; Lee, Nien-En; Bernardi, Marco | In this work, we employ our recently developed finite-temperature cumulant-expansion method [2] to compute the electron spectral functions, and from them the mobility, in a naphthalene crystal. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

499 | Towards ultrafast control of dielectric response through nonlinear lattice excitation | Khalsa, Guru; Benedek, Nicole; Moses, Jeffrey | When considered in concert with nonlinear lattice coupling, we find sizable polarization dependent dielectric changes can span a broad frequency range, including frequencies far above the IR resonance. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

500 | Theoretical Study of Pressure-Induced Superconductivity in Palladium Chalcogenides | Gingras, Olivier; Goudreault, Felix Antoine; Cote, Michel | In order to understand the pairing mechanism in these emerging superconducting materials, we investigate the different transition temperatures using first-principles density functional theory and test the phonon mediated pairing hypothesis by calculating the superconducting dome. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

501 | Renormalization of magnetic interactions due to thermal disorder from first principles | Heine, Matthew; Hellman, Olle; Broido, David | In this study, we extend the Temperature Dependent Effective Potential (TDEP) framework to calculate such renormalized J(T) from first principles. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

502 | Emergence of Superconductivity Around Polar Quantum Critical Point in Doped Ferroelectrics | MA, JIAJI; Yang, Ruihan; Chen, Hanghui | We combine first-principles calculations and Eliashberg equation to demonstrate that with itinerant electrons inducing a polar-to-centrosymmetric quantum critical point (pQCP) in doped ferroelectrics, softened zone-center polar phonon modes strongly couple to itinerant electrons, which enhances electron-phonon coupling around pQCP. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

503 | Electron-phonon interactions and photoemission kink in cuprates: A GW perturbation theory study | Li, Zhenglu; Wu, Meng; Chan, Yang-hao; Louie, Steven | We present first-principles calculations of the observed photoemission kink in cuprates using our recently developed method for e-ph coupling, the GW perturbation theory ( GWPT) [1]. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

504 | First-principles study of vibrational properties of lithium niobate | Asadi Namin, Mona; Lewis, Steven | We present first-principles calculations of the well-known non-linear optical material LiNbO 3. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

505 | BaTiO3 as electric field controllable reservoir of phonon angular momentum | Moseni, Kevin; Coh, Sinisa | We studied the angular momentum of phonons (PAM) in BaTiO 3 from first principles. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

506 | Lattice Dynamics and Electron Transport in α-Ga2O3 | Sharma, Ankit; Biswas, Mahitosh; Ahmadi, Elaheh; Singisetti, Uttam | We will present a detailed study of the lattice dynamics, electronic structure and low field electron transport properties in α-Ga 2O 3. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

507 | Superconductivity of Liquids | Liu, Huiying; Yuan, Ying; Liu, Donghao; Li, Xin-Zheng; Shi, Junren | We develop a non-perturbative approach for calculating the superconducting transition temperatures ( T c’s) of liquids. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

508 | Coupling many-body-perturbation-theory calculations of electron-electron and electron-phonon coupling | Yang, Han; Govoni, Marco; Galli, Giulia | Recently a method [1] was proposed to couple the calculations of G 0W 0 quasiparticle energies and electron-phonon scattering in molecules and nanostructures by using the spectral decomposition of dielectric matrices [2]. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

509 | Characterization of Thermal Effects in Wide Bandgap Semiconductor Materials and Devices | Graham, Samuel | In this talk we will discuss advancements in thermal characterization techniques that have allowed new insights into electrothermal behavior in GaN and Ga 2O 3materials and devices. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

510 | Direct solution to the space-time dependent Peierls-Boltzmann transport equation using an eigendecomposition method | Hua, Chengyun | In this work, we present a direct solution to the space-time dependent PBE with a linearized collision matrix using an eigendecomposition method. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

511 | Calculation of mode Gruneisen parameters made simple | Bongiorno, Angelo | Here we present a new method to calculate mode Gruneisen parameters. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

512 | Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case | Urru, Andrea; Dal Corso, Andrea | We validate our implementation by comparison with the frozen phonon method in fcc Ni and in a monatomic ferromagnetic Pt wire, and present an application to MnBi. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

513 | Photothermal imaging as a new tool for the investigation of the temperature-dependent properties of the medium in nanoscale | Zahedian, Maryam; Dragnea, Bogdan | Photothermal imaging as a new tool for the investigation of the temperature-dependent properties of the medium in nanoscale | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

514 | Thermal Transport in Phosphorene | Qin, Guangzhao; Qin, Zhenzhen | In this talk, based on the theoretical and experimental progresses, the thermal transport properties of single-layer phosphorene, multilayer phosphorene (nanofilms), and bulk black phosphorus are summarized to give a general view of the overall thermal conductivity trend from single-layer to bulk form. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

515 | Thermoelectric properties of half-Heusler TaFeSb from first-principles electron-phonon scattering calculations | Fedorova, Natalya; Cepellotti, Andrea; Kozinsky, Boris | Our goal is to explore the microscopic origin of exceptionally high ZT values (up to 1.52 at 973 K) recently reported from the experimental measurements of transport properties of TaFeSb-based compounds. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

516 | Thermal phonons with micron-scale mean free paths in ultra-drawn polyethylene | Kim, Taeyong; Drakopoulos, Stavros; Martin-Fabiani, Ignacio; Robbins, Andrew; Ronca, Sarah; Minnich, Austin | Here, we report the observation of thermal phonons with micron-scale mean free paths (MFPs) in ultradrawn polyethylene using transient grating spectroscopy. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

517 | Accelerated Screening of Electron-Phonon Transport in 2D Materials | Coulter, Jennifer; Kozinsky, Boris | Numerous experimental and theoretical studies have identified promising 2D materials for thermoelectric applications. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

518 | Simulations of thermoelectric coefficients using DFT bandstructures and energy dependent scattering rates | Graziosi, Patrizio; Kumarasinghe, Chathurangi; Neophytou, Neophytos | In this work, we describe the construction of an advanced simulator, which couples generic bandstructures (e.g. from DFT) with BTE, utilizing the full numerical energy/momentum/valley dependences of all states in the extraction of the relaxation times. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

519 | Zero-Point renormalization of the band structure within Quasiparticle Self-consistent GW | Laricchia, Savio; Bonini, Nicola; van Schilfgaarde, Mark | In this talk I will introduce the development of a field-theoretic methodology which is able to predict on an equal footing electronic quasiparticles and phonons as well as their interaction. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

520 | Phonon-Phonon Quantum Coherent Coupling in GaAs/AlAs Superlattice | He, Feng; Sheehan, Nathanial; Meng, Xianghai; Bank, Seth; Orbach, Raymond; Wang, Yaguo | Phonon-Phonon Quantum Coherent Coupling in GaAs/AlAs Superlattice | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

521 | Phonons in van der Waals materials and heterostructures: New probes & novel applications | Sood, Aditya | I will present experiments designed to answer these questions, using new probes such as spatially-resolved ultrafast microscopy, femtosecond electron diffraction, and picosecond X-ray diffraction. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

522 | Ab Initio Electron-Defect Interactions Using Wannier Functions | Lu, I-Te; Park, Jinsoo; Zhou, Jin-Jian; Bernardi, Marco | In this talk, we present a Wannier interpolation scheme for e-d matrix elements and apply it to example calculations of vacancy defects in semiconductors and metals. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

523 | Capturing non-perturbative electron-phonon effects in real materials using DMFT | Denchfield, Adam; Park, Hyowon; Littlewood, Peter | Dynamical Mean Field Theory (DMFT) can capture dynamical correlation effects on real materials by combining with Density Functional Theory (DFT) and solving the DMFT equation self-consistently within the multi-orbital Hubbard model extracted from DFT. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

524 | Computation of Phonon-Mediated Resistivity in Sr2RuO4 | Goudreault, Felix Antoine; Cote, Michel; Giustino, Feliciano; Ponce, Samuel | Computation of Phonon-Mediated Resistivity in Sr2RuO4 | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

525 | Ab initio study of spin and momentum relaxation in Elliott-Yafet spin decoherence | Park, Jinsoo; Zhou, Jin-Jian; Bernardi, Marco | Here, we use our recently developed first-principles method [1] to compute independently and analyze the e-ph spin-flip and momentum-scattering interactions. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

526 | Ab Initio Approach for Exciton Dynamics | Chen, Hsiao-Yi; Bernardi, Marco | We apply our approach to transition metal dichalcogenides, focusing on the time scale for exciton valley decoherence and on exciton transport and relaxation. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

527 | Phonon-limited carrier mobility in semiconductors: importance of the dynamical quadrupoles | Brunin, Guillaume; Miranda, Henrique; Giantomassi, Matteo; Royo, Miquel; Stengel, Massimiliano; Gonze, Xavier; Rignanese, Gian-Marco; Hautier, Geoffroy | In this work, we analyze the role played by the dynamical quadrupoles and show that an accurate interpolation is obtained only when both dipolar and quadrupolar fields are taken into account. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

528 | First-principles charge transport including electron-two-phonon scattering processes | Lee, Nien-En; Zhou, Jin-Jian; Chen, Hsiao-Yi; Bernardi, Marco | In this talk, we address the question of how the e-2ph processes affect transport. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

529 | Ab Initio Study of Impurity and Defect Scattering of Electrons in Nb and Nb3Sn* | Sitaraman, Nathan; Arias, Tomas | This talk will present ab initio density functional theory results on the effect of defects and impurities in Nb and Nb 3Sn on electron mean free path at cryogenic temperatures. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

530 | Anharmonicity and Ultra-Low Thermal Conductivity in Lead-Free Halide Double Perovskites | Klarbring, Johan; Hellman, Olle; Abrikosov, Igor; Simak, Sergei | In this talk I present our first-principles study of the lattice vibrations in Cs2AgBiBr6, the prototypical lead-free halide double perovskite, and show that it is very soft and highly anharmonic, in particular in regards to tilting of AgBr 6 and BiBr 6 octahedra and for motion along the Ag-Br-Bi bond. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

531 | Interfacial thermal transport between large lattice mismatch materials enhanced by atomic defects | Lu, Zexi; Sushko, Petr; Peles, Amra; Chaka, Anne | In this study, we aim to reveal the relationship between interfacial thermal transport and defects, and establish its connection with underlying phonon-interfacial defect scattering mechanisms. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

532 | Nonperturbative Estimates of Electrical Current in 2D Dirac Systems – A MoS2 Example | N. Carvalho, David | Here, we propose an approach to construct observables, through the use of a suitable Magnus expansion and, with it, study the effect of shining light and deforming the sample on the produced current of arbitrary chemical potential and temperature. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

533 | Driven Imposters: Controlling Expectations in Solid State Systems | McCaul, Gerard; Orthodoxou, Christopher; Jacobs, Kurt; Booth, George; Bondar, Denys | We present a model to control the observables of a general many-body electron system driven by an incident laser field. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

534 | Noise mediated mixing in a tunnel junction | Houle, Samuel; Pinsolle, Edouard; Rivard, Joffrey; Lupien, Christian; Reulet, Bertrand | We demonstrate the use of a tunnel junction as a noise mediated mixer: the junction excited at two frequencies (around 20GHz) generates a noise which amplitude is modulated at the difference frequency. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

535 | Modeling Spontaneous Charge Transfer at Metal / Organic Hybrid Heterostructures | Ozcelik, Ongun; Li, Yingmin; Xiong, Wei; Paesani, Francesco | We present the HD-VSFG responses of the metal/P3HT heterojunctions containing both regio-regular and regio-random P3HT structures and show that the intensity of non-resonant signal is directly correlated with the computed electronic structure and the level of spontaneous charge transfer at these interfaces. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

536 | Enhancement of superconductivity in organic-inorganic hybrid topological materials | Zhang, Haoxiong; Rousuli, Awabaikeli; Shen, Shengchun; Zhang, Kenan; Wang, Chong; Luo, Laipeng; Wang, Jizhang; Wu, Yang; Xu, Yong; Wenhui, Duan; Yao, Hong; Yu, Pu; Zhou, Shuyun | Here we report a generic, experimentally convenient approach to manipulate the interlayer coupling in bulk MoTe 2 and WTe 2 single crystals through organic cation intercalation. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

537 | Pressure Control of Crystal Symmetry, Fermi Surface Reconstruction and Superconductivity in Weyl semimetal MoTe2 | Yildirim, Taner; Liu, I-Lin; Heikes, Colin; Eckberg, Chris; Metz, Tristin; Ran, Sheng; Ratcliff, William; Paglione, Johnpierre; Butch, Nicholas | In this talk we present neutron scattering and transport mreasuremens along with Density functional theory (DFT) calculations to suggest a path towards the realization and control of these topological states of the type-II Weyl semimetal and superconductor MoTe 2 through the application of pressure [1]. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

538 | Discovering topological surface states of Dirac points in an acoustic crystal | cheng, hengbin; Sha, Yixin; Liu, Rongjuan; Fang, Chen; Lu, Ling | Utilizing the proposed glide and time-reversal symmetries, we theoretically design and experimentally verify an acoustic crystal of two frequency-isolated three-dimensional Dirac points with Z 2 monopole charges and four gapless helicoid surface sheets. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

539 | Time-resolved x-ray diffraction study of acoustic phonons in TaAs | Lee, Min-Cheol; Sirica, Nicholas; Teitelbaum, Samuel W.; Trigo, Mariano; Pean Munoz, Gilberto; Krapivin, Viktor; Huang, Yijing; Reis, David; Maznev, Alexei; Shi, Jiaojian; Nelson, Keith; Tutchton, Roxanne; Zhu, Jian-Xin; Qiu, Xianggang; Yarotski, Dzmitry; Prasankumar, Rohit | We utilized femtosecond x-ray pulses to investigate acoustic phonon oscillations in TaAs. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

540 | Spectral signatures of exciton-polarons in two-dimensional hybrid lead-halide perovskites | Thouin, Felix; Silva, Carlos | We here show using advanced optical probes that features within this fine-structure correspond to exciton-polarons of distinct polaronic nature. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

541 | Density functional perturbation theory with subspace iteration | Bohloul, Saeed; Michaud, Vincent; Guo, Hong | In this work, we report a new approach to overcome this bottleneck of DFPT, the perturbed Chebyshev-filtered subspace iteration (PCFSI) method, implemented in real space. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

542 | Theories, designs, and applications of thermal metamaterials | Xu, Liujun; Yang, Shuai; Huang, Jiping | This trend was mainly driven by the emerging field of thermal metamaterials in the last decade.This report mainly introduces the new progress of thermal metamaterials in three aspects: new functions, multi-particle systems, and intelligentization. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

543 | Optical Properties of Complex Oxides RbFe(MoO4)2, RbFe(SO4)2, and RbFe(SeO4)2 | Owen, Rachel; Drueke, Elizabeth; Albunio, Charlotte; Admasu, Alemayehu; Yang, Junjie; Cheong, Sang-Wook; Cundiff, Steven; Zhao, Liuyan | Here we explore a group of similar such complex oxides: RbFe(MoO 4) 2, RbFe(SO 4) 2, and RbFe(SeO 4) 2. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

544 | Nonlinear optics with ionizing radiation and ultrafast lasers: progress toward measuring the complete electric field of XFEL pulses | Peters, William; Jones, Travis; Sandberg, Richard; Bowlan, Pamela | Here we describe measurement approaches in which an optical laser interacts with an interference pattern from the unknown XFEL pulse, referred to as a transient grating or as four wave mixing. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

545 | Critical Behaviors of Anderson Transitions in Three Dimensional Orthogonal Classes with Particle-hole Symmetries | Luo, Xunlong; Xu, Baolong; Ohtsuki, Tomi; Shindou, Ryuichi | From transfer-matrix calculation of localization lengths and their finite-size scaling analyses, we evaluate critical exponent of the Anderson transition in three dimensional (3D) orthogonal class with particle-hole symmetry, class CI, as ν = 1.16 [ .14, .18 ]. | Session 26: Electrons, Phonons, Electron Phonon Scattering, and Phononics |

546 | Magneto-Ionic Control of Heterostructures and Interfaces | Liu, Kai | In studies of cuprates, we show a simple, scalable approach to tune superconductivity [4]. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

547 | Tuning Electrochemical Response in Ion-Gel-Gated La1-xSrxCoO3-δ Films via Sr-doping and strain | CHATURVEDI, VIPUL; Postiglione, William; Yu, Biqiong; Tabis, Wojciech; Hameed, Sajna; Biniskos, Nikolaos; Zhou, Hua; Zhang, Zhan; Greven, Martin; Leighton, Chris | Here, we present a study of the Sr-doping and strain dependence of the ion-gel gate response of La 1-xSr xCoO 3-δ (LSCO) films (0 < x < 0.7), using transport, magnetometry, and operando synchrotron X-ray diffraction. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

548 | Insight into the Electronic Phase Separation in Perovskite Manganites: The Role of Charge-Orbital Ordering in the Interface Region | Wang, Zhe; Wu, Ruqian | Using density functional theory calculations, we investigated the charge-orbital ordering (COO) in both the AFM and FM/AFM interface regions of La 1-xSr xMnO3 (LSMO). | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

549 | Engineering Magnetic Interactions in Complex Oxide Heterostructures | Kane, Alexander; Feng, Mingzhen; Ahlm, Nolan; Li, Binzhi; Byers, J.; Chopdekar, Rajesh; Shafer, Padraic; N’Diaye, Alpha; Browning, Nigel; Lauter, Valeria; Mehta, Apurva; Arenholz, Elke; Takamura, Yayoi | We find that the proportion of the Co 2+ ion-rich LSCO layer and magnitude of exchange bias shift depends sensitively on parameters such as individual layer thicknesses, epitaxial strain state, BO6 octahedral tilt pattern of the underlying substrate, and stacking order of the layers. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

550 | High temperature magnetism and charge ordering in multiferroic (LuFeO3)m/(LuFe2O4)1 (m = 3, 7, 9) | Fan, Shiyu; Das, Hena; Smith, Kevin; R’ebola, Alejandro; Mundy, Julia; Brooks, Charles; Holtz, Megan; Ramesh, Ramamoorthy; Muller, David; Schlom, Darrell; Fennie, Craig; McGill, Stephen; Musfeldt, Janice | We combined optical spectroscopy, magnetic circular dichroism, and first principles calculations to uncover the microscopic origin of the high temperature magnetism in multiferroic superlattices (LuFeO 3) m/(LuFe 2O 4) 1, as well as the charge ordered state in the m = 3 case. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

551 | Tunable Perpendicular Magnetic Anisotropy in Multiferroic Oxides | Lu, Xuezeng; Rondinelli, James | Here we present design rules to realize electric-field control of perpendicular magnetic anisotropy (PMA) utilizing hybrid improper ferroelectricity by scaffolding simple perovskite oxides into ultrashort period superlattices, (ABO 3) 1/(A’BO 3) 1, and in multiferroic AA’BB’O 6 double perovskites. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

552 | Prediction of a Giant Magnetoelectric Cross-Caloric Effect Around a Tetracritical Point in Multiferroic SrMnO3 | Edström, Alexander; Ederer, Claude | We study the magnetoelectric and electrocaloric response of strain-engineered, multiferroic SrMnO 3, using a phenomenological Landau theory with all parameters obtained from first-principles-based calculations. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

553 | Effects of Three-Dimensional Strain on LaCoO3 Thin Films | Rodriguez, Ronaldo; Joshi, Toyanath; Belanger, David; Lederman, David | Effects of Three-Dimensional Strain on LaCoO3 Thin Films | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

554 | Emergent antiferromagnetism in diamagnetically substituted pseudospin-1/2 iridate thin film | Yang, Junyi; Hao, Lin; Cui, Qi; Lin, Jiaqi; Horak, Lukas; Karapetrova, Jenia; Kim, Jong Woo; Ryan, P.; Dean, Mark; Cheng, Jinguang; Liu, Jian | Combined with physical properties measurements and synchrotron-based x-ray diffraction and resonant x-ray magnetic scattering, we can resolve its G-type antiferromagnetic structure and further elucidate the structural modulation of its magnetic properties. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

555 | Weyl semimetal thin film Eu1-xSmxTiO3 on LSAT (001): field-polarized long-range order and interfacial ferromagnetism | Porter, Zach; Need, Ryan; Ahadi, Kaveh; Zhao, Yang; Xu, Zhijun; Kirby, Brian; Lynn, Jeffrey; Stemmer, Susanne; Wilson, Stephen | Here we investigate the interplay between magnetism and transport behavior by studying the evolution of magnetic order in thin film samples of biaxially strained and electron-doped EuTiO 3 under an applied field. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

556 | Emergent Ferromagnetism in Protonated CaRuO3 | Shen, Shengchun; Yu, Pu | Here we report the emergence of an itinerant ferromagnetic state from a paramagnetic metallic CaRuO 3 through electrically induced protonation during ionic liquid gating. | Session 27: Emergent Magnetism in Oxide Films and Heterostructures |

557 | Z2xZ2 magnetic domains and magnetic moment disproportionation in the spin-orbit Mott insulator Sr2IrO4 | Kim, Bumjoon; Park, Sunwook; Kim, Hoon; Kim, J.-W.; Subedi, Alaska | In this talk, I will discuss on a new aspect of pseudospins; they show propensity to spontaneously disproportionate and lead to rich magnetic structures where symmetrically equivalent sites are decorated with magnetic moments of different magnitudes. | Session 28: Emergent magnetism in correlated electron systems |

558 | Exploring magnetic frustration in a square-lattice metallic system: spin fluctuations in 15% Fe-doped CaCo2As2 | Ueland, Benjamin; Li, Bing; Sapkota, Aashish; Nediadath Sathyanadhan, Sangeetha; Johnston, David; Goldman, Alan; Perring, Toby; Kreyssig, Andreas; McQueeney, Robert | Instead of the walls of magnetic fluctuations found for x = 0, we rather find ferromagnetic-like fluctuations emerging from zone centers that, depending on the energy, is quickly suppressed with increasing momentum transfer. | Session 28: Emergent magnetism in correlated electron systems |

559 | Nonreciprocal directional dichroism effect in Ni3TeO6 in the toroidal geometry | Park, Kiman; Kim, Heung-Sik; Yokosuk, Michael; Yang, Junjie; Kim, Jaewook; Goryca, Mateusz; Crooker, Scott; Haule, Kristjan; Cheong, Sang-Wook; Vanderbilt, David; Musfeldt, Janice | We focus on the toroidal geometry where polarization is perpendicular to the chiral spin arrangement, and light is propagating orthogonal to both. | Session 28: Emergent magnetism in correlated electron systems |

560 | Magnetic structure in square cupola compound Ba(TiO)Cu4(PO4)4: 31P NMR Study | Stern, Raivo; Heinmaa, Ivo; Rästa, Riho; Kimura, Kenta; Kimura, Tsuyoshi | From K vs χ plot we determined hyperfine field values H a hf = 765 mT/μ B and H c hf = 740 mT/μ B for magnetic field oriented along a- and c-axis, respectively. | Session 28: Emergent magnetism in correlated electron systems |

561 | The Origin of Ising Magnetism in Ca3Co2O6 Unveiled by Orbital Imaging | Leedahl, Brett; Sundermann, Martin; Amorese, Andrea; Severing, Andrea; Gretarsson, Hlynur; Zhang, Lunyong; Komarek, Alexander; Maignan, Antoine; Haverkort, Maurits; Tjeng, Liu | To resolve the underlying local electronic configuration of the Co ions we applied s-core-level non-resonant inelastic x-ray scattering ( s-NIXS), a new technique that is capable of imaging the shape of the 3 d orbitals in real space. | Session 28: Emergent magnetism in correlated electron systems |

562 | Finite, disordered chains of local and correlated moments in transition metal oxides | Simonson, Jack; Franco, Cristian; Wustrow, Allison; Baccarella, Alicia; Umana, Jaylyn; Burgos, Francisco; Steinke, Lucia; Dooryhee, Eric; Aronson, Meigan; Neilson, James | We report the results of in situ diffraction experiments probing the synthetic pathways that yield high quality single crystals of these compounds. | Session 28: Emergent magnetism in correlated electron systems |

563 | Complex magnetism and magnetic compensation in metal tellurate (Mn,Ni)3TeO6 | Won, Choongjae; Cheong, Sang-Wook | From magnetic susceptibility, and specific heat measurements, we discover ferrimagnetic transition and magnetic compensation state. | Session 28: Emergent magnetism in correlated electron systems |

564 | High-energy nonreciprocal directional dichroism in a chiral magnet | Yokosuk, Michael; Kim, Heung-Sik; Hughey, Kendall; Kim, Jaewook; Stier, Andreas; O’Neal, Kenneth; Yang, Junjie; Crooker, Scott; Haule, Kristjan; Cheong, Sang-Wook; Vanderbilt, David; Musfeldt, Janice | In a significant conceptual advance, we use first principles methods to analyze how the Ni 2+ d-to-d on-site excitations develop magnetoelectric character and present a microscopic model that unlocks the door to theory-driven discovery of chiral magnets with nonreciprocal properties. | Session 28: Emergent magnetism in correlated electron systems |

565 | Probing Spin-Excitaions above the Ground State of 1T-TaS2 | Silber, Itai; Kimchi, Itamar; Graf, David; Kanigel, Amit; Dagan, Yoram | We analyse the low temperature specific heat data and torque magnetometry measurements to isolate the contribution of the spin excitations to the magnetization from the large background response. | Session 28: Emergent magnetism in correlated electron systems |

566 | Competition of itinerant magnetic states in SrCo2As2 from RPA spin susceptibility | Nedic, Ana-Marija; Christensen, Morten Holm; Lee, Yongbin; Fernandes, Rafael; McQueeney, Robert; Ke, Liqin; Orth, Peter | Here, we perform a fully itinerant analysis of the magnetic properties of these materials based on a tight-binding model obtained from DFT calculations for the bandstructure. | Session 28: Emergent magnetism in correlated electron systems |

567 | Quantum-to-classical correspondence in two-dimensional Heisenberg models | Wang, Tao; Cai, Xiansheng; Chen, Kun; Prokof’ev, Nikolai; Svistunov, Boris | We employ the bold diagrammatic Monte Carlo method to explore the universality of QCC by considering three different two-dimensional spin-1/2 Heisenberg models. | Session 28: Emergent magnetism in correlated electron systems |

568 | Theoretical Prediction of Bulk Rashba Effect in Pyroelectric Antiferromagnet BiCoO3 | Yamauchi, Kunihiko; Barone, Paolo; Picozzi, Silvia | Theoretical Prediction of Bulk Rashba Effect in Pyroelectric Antiferromagnet BiCoO3 | Session 28: Emergent magnetism in correlated electron systems |

569 | Fermion Hubbard model on non-bipartite lattices: flux problem, gauge fields and emergent chirality | Zheng, Wayne | We prove this conclusion for Hubbard interacting fermions by means of a generalized reflection positivity technique. | Session 28: Emergent magnetism in correlated electron systems |

570 | Scanned-probe study of spin pumping from Y3Fe5O12 into two-dimensional materials using ferromagnetic resonance force microscopy | Wu, Guanzhong; Wang, Dongying; Muzzio, Ryan; Cheng, Yang; Cao, Guixin; Watanabe, Kenji; Taniguchi, Takashi; Lau, Chun Ning; Yang, Fengyuan; Singh, Simranjeet; Katoch, Jyoti; Bockrath, Marc; Hammel, P Chris | Here we report a study of spin pumping in YIG/graphene heterostructures using local, force detected ferromagnetic resonance (FMR). | Session 28: Emergent magnetism in correlated electron systems |

571 | Localized gap states in oxides and their anti-doping | Malyi, Oleksandr; Zunger, Alex | We find that this is a generic behavior for a class of materials and find inverse-design principles for detecting such materials. | Session 28: Emergent magnetism in correlated electron systems |

572 | Charge disorder induced magnetic order | Hou, Jinning; Tan, Yuting; Ku, Wei | We propose a scenario of inducing magnetic order via charge disorder in systems with coexisting local moment and itinerant degrees of freedom. | Session 28: Emergent magnetism in correlated electron systems |

573 | Magnetic avalanches induced by magnetic sweep rate in a cluster glass | Chikara, Shalinee; Chern, Gia-Wei; Harrison, Neil; Singleton, John; Civale, Leonardo; Mitchell, John; Zapf, Vivien | We develop a model effectively showing that the magnetic interactions between the clusters are controlled by the magnetic field sweep rate. | Session 28: Emergent magnetism in correlated electron systems |

574 | The Role of Charge Doping in High Entropy Perovskite Oxides | Mazza, Alessandro; Sharma, Yogesh; Skoropata, Elizabeth; Zhang, Wenrui; Heitmann, Thomas; Charlton, Timothy; Freeland, John; Ward, Thomas | We will present our recent stabilization of single crystal epitaxial films of the ABO 3 perovskite, La(Cr 0.2Mn 0.2Fe 0.2Co 0.2Ni 0.2)O 3. | Session 28: Emergent magnetism in correlated electron systems |

575 | Classification of materials with phonon angular momentum and microscopic origin of angular momentum | Coh, Sinisa | We group materials into five symmetry classes and determine in which of these classes will phonons generically carry angular momentum. | Session 28: Emergent magnetism in correlated electron systems |

576 | The Role of Oxygen Vacancies in the Magnetic and Electronic Structure of La0.7Sr0.3MnO3 | Romestan, Zachary; Garcia-Castro, A. C.; He, Xu; Holcomb, Mikel; Romero, Aldo | In our investigation, we consider the role of oxygen vacancies on the magnetic, electronic, and structural properties of La 0.7Sr 0.3MnO 3-δ within the DFT+U formalism. | Session 28: Emergent magnetism in correlated electron systems |

577 | Insulating antiferromagnetism in VTe | Parker, David; Sanjeewa, Liurukara; Wang, Xiaoping; Cooper, Valentino; Liu, Yaohua; Sefat, Athena | We report a comprehensive theoretical and experimental study on the vanadium monotelluride VTe, which crystallizes in the NiAs hexagonal structure. | Session 28: Emergent magnetism in correlated electron systems |

578 | On-chip terahertz characterization of the antiferromagnet CaFe2O4 | Heligman, Daniel; Resnick, Rachel; Zhang, Lunyong; Kim, Jae Wook; Cheong, Sang-Wook; Valdes Aguilar, Rolando | We report on the magnetic excitations of the antiferromagnet CaFe 2O 4 as measured with time-domain terahertz spectroscopy via an on-chip device. | Session 28: Emergent magnetism in correlated electron systems |

579 | Ferrimagnetism in High Entropy Transition Metal Spinel Oxides | Johnstone, Graham; Hallas, Alannah | In this talk we will present a robust characterization of their magnetic and electronic ground states via heat capacity and resistivity measurements. | Session 28: Emergent magnetism in correlated electron systems |

580 | Giant Electric Field Modulation of Magnetism in Ferrimagnetic Heusler Heterostructures | SUN, QILONG; Kwon, Sohee; Kioussis, Nicholas | In this talk, we will present predictions of ab initio electronic structure calculations of the VCMA of Ir/Mn 3Ga/MgO heterostructures, in which the ultrathin ferrimagnetic Mn 3Ga has the tetragonal DO 22 structure. | Session 28: Emergent magnetism in correlated electron systems |

581 | Hybrid Purification and Sampling Approach for Thermal Quantum Systems | Chen, Jing; Stoudenmire, Miles | We propose an algorithm combining two methods for studying finite-temperature quantum systems with tensor networks. | Session 28: Emergent magnetism in correlated electron systems |

582 | Fermi surface investigation of intermetallic La2Pt3Ge5 | Green, Elizabeth; Klotz, Johannes; Goetze, Kathrin; Foerster, Tobias; Uhlarz, Marc; McCollam, Alix; Neu, Jennifer; Siegrist, Theo; Gottschall, Tino; Wosnitza, Joachim; Wang, Kefeng; Petrovic, Cedomir | To fill this void, we performed de Haas-van Alphen effect measurements on La 2Pt 3Ge 5, which was reported to have the highest critical temperature in the R 2T 3X 5 family, Tc ~ 8.1 K [1], though the presence of superconductivity is a topic of debate [2]. | Session 28: Emergent magnetism in correlated electron systems |

583 | High-field resonant torsion magnetometry as a probe of magnetic phases in honeycomb lattice Na2IrO3 | Pocs, Christopher; Leahy, Ian; Siegfried, Peter; Cao, Gang; Shekhter, Arkady; McDonald, Ross; Lee, Minhyea | Our analysis of the magnetoanisotropy reveals unusual field and angular dependence at high field and a possible signature of a field-driven transition to a quantum disordered state, providing strong evidence for a potential quantum spin liquid phase at high field. | Session 28: Emergent magnetism in correlated electron systems |

584 | Quasi-2D magnon identification in antiferromagnetic FePS3 via magneto-Raman spectroscopy | Simpson, Jeffrey; McCreary, Amber; Mai, Thuc; McMichael, Robert; Douglas, Jason; Butch, Nicholas; Dennis, Cindi; Hight Walker, Angela; Valdes Aguilar, Rolando | Using temperature and magnetic field dependent Raman spectroscopy as an optical probe of magnetic structure, we demonstrate that one of these Raman-active modes below T N is a magnon with a frequency of ≈3.7 THz (122 cm -1). | Session 28: Emergent magnetism in correlated electron systems |

585 | Generative and Reinforcement Learning assisted Material Design | Rajak, Pankaj | In recent years, machine learning (ML) models based on supervised learning has shown tremendous success in materials property prediction such as band gap, elastic modules, thermo-electric properties that has accelerated the discovery of new materials. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

586 | Unbiasing machine learning for molecular dynamics: emphasising out-of-equilibrium geometries using clustering | Cordeiro Fonseca, Grégory; Poltavskyi, Igor; Tkatchenko, Alexandre | We propose a method to train unbiased ML FF, which leads to equally accurate predictions independently of the density of training data. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

587 | Challenges in developing an extremely accurate many-body force field | Decolvenaere, Elizabeth; Kormos, Rian; Donchev, Alexander; Klepeis, John; Shaw, David | I will describe some of our recent work that leverages machine learning ideas to generate high-accuracy quantum chemical reference data for the fitting of two-body and many-body models. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

588 | Uncertainty quantification in molecular simulations with dropout neural network potentials | Wen, Mingjian; Tadmor, Ellad | In this paper, we propose a new class of Dropout Uncertainty Neural Network (DUNN) potentials, which provide rigorous uncertainty estimates that can be understood from both Bayesian and frequentist statistics perspectives. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

589 | Improving Fidelity and Transferability of Machine-Learned Reactive Interatomic Models Through Active Learning | Lindsey, Rebecca; Fried, Laurence; Goldman, Nir; Bastea, Sorin | In this work, we present the Chebyshev Interaction Model for Efficient Simulation (ChIMES), a ML force field targeting chemistry in condensed phase systems. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

590 | Uncertainty quantification of classical interatomic potentials in OpenKIM database | Kurniawan, Yonatan; Petrie, Cody; Williams, Kinamo; Transtrum, Mark | I compare Bayesian (Markov Chain Monte Carlo) and Frequentist (profile likelihood) methods to quantify uncertainty of IM parameters. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

591 | Molecular dynamics density and viscosity simulations of alkanes | Santak, Pavao; Conduit, Gareth | We develop a new method to systematically identify the range of shear rates at which the simulations are performed. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

592 | Study of the microstructure of amorphous silicon and its effect on Li transportation with neural network potential | Li, Wenwen; Ando, Yasunobu | In this talk, neural network (NN) potential is used to study Li diffusion mechanism in amorphous silicon ( a-Si). | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

593 | Relative entropy indicates an ideal concentration for structure-based coarse graining of binary mixtures | Rosenberger, David; van der Vegt, Nico | Many methodological approaches have been proposed to improve systematic or bottom-up coarse-graining techniques to enhance the representability and transferability of the derived interaction potentials. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

594 | Exploring, fitting, and characterizing the configuration space of materials with multiscale universal descriptors | Bernstein, Noam; Deringer, Volker; Csányi, Gábor | We present a universal set of multiscale Smooth Overlaps of Atomic Position (SOAP) parameters that can be used for a wide range of purposes. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

595 | Predictive Atomistic Simulations of Materials using SNAP Data-Driven Potentials | Thompson, Aidan; Wood, Mitchell; Cusentino, Mary Alice; Tranchida, Julien; Lubbers, Nicholas; Moore, Stan; Gayatri, Rahul | The relatively large computational cost of SNAP is offset by combining LAMMPS’ spatial parallel algorithms with Kokkos-based hierarchical multithreading, enabling the efficient use of Peta- to Exa-scale CPU and GPU platforms. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

596 | Accurate and Data-Efficient Machine Learning Force Fields for Periodic Systems | Gálvez-González, Luis; Sauceda, Huziel; Chmiela, Stefan; Posada-Amarillas, Alvaro; Paz-Borbón, Lauro Oliver; Müller, Klaus-Robert; Tkatchenko, Alexandre | In this work, we present an extension of the symmetrized gradient-domain machine learning (sGDML) framework [1][2] for periodic systems, which allows the construction of accurate molecular force fields with high data efficiency. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

597 | Phase diagrams of nuclear pasta phases in neutron star matter | Munoz, Jorge; Lopez, Jorge | We performed classical molecular dynamics simulations with modified Pandharipande potentials at temperatures from 0.2 to 4 MeV, densities from 0.04 to 0.08 nucleons/fm3, and proton fraction from 0.1 to 0.5. We built a dataset of configurations by selecting 9,600 uncorrelated instants from the simulations and calculated the Minkowski functionals (volume, surface, integral mean curvature, and Euler characteristic) from which the phase of the nuclear pasta at each instant can be determined. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

598 | Deep Learning for molecular simulation and spectra calculation | Zhang, Linfeng | I will discuss some mathematical perspectives of model representation and exploration of ab initio data for generating reliable deep learning-based models that represent the interatomic potential energy surface and electronic information of complex systems. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

599 | Recurrent Neural Networks Based Integrators for Molecular Dynamics Simulations | Kadupitiya, JCS; Fox, Geoffrey; Jadhao, Vikram | We introduce and develop recurrent neural networks (RNN) based Integrators (“surrogate”) for learning MD dynamics of physical systems generally simulated with Verlet solvers. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

600 | Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory | Rocca, Dario; Chehaibou, Bilal; Badawi, Michael; Bucko, Tomas; Bazhirov, Timur | We propose a method that couples machine learning techniques with thermodynamic perturbation theory to estimate finite-temperature properties using correlated approximations [1]. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

601 | Neural Network Potentials for Twisted Few-Layer Materials | Kucukbenli, Emine; Kaxiras, Efthimios | In this talk we present our attempt at developing such a potential via neural networks, and how the challenges highlighted above translate into practical steps during training and testing. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

602 | Developement of reliable neural network potential for metal–semiconductor interface reaction: case study for Ni silicidation | Jeong, Wonseok; Yoo, Dongsun; Lee, Kyuhyun; Han, Seungwu | We present a systematic way to build up the training set that can describe the interface reaction. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

603 | Linearized machine learning potential with high-order rotational polynomial invariants for multi-component systems | Seko, Atsuto; Tanaka, Isao | The present study proposes a formulation of linearized MLP extended to multi-component systems involving high-order rotational invariants. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

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

605 | Insights about accelrated dynamics calculations of the acid pKa beyond biasing the coordination number collective variable | Wexler, Carlos; Guo, Jiasen; Albesa, Alberto | We studied the deprotonation of acetic acid using the ReaxFF in simulation boxes of varying sizes and observed significant size dependence of ΔG when biasing with a single CV representing the coordination number of the acetate oxygen atoms. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

606 | Multitask machine learning of collective variables for enhanced sampling of reactive molecular dynamics | Sun, Lixin; Batzner, Simon; Vandermause, Jonathan; Xie, Yu; Kozinsky, Boris | In this work, we propose a multi-task machine learning algorithm to learn collective variables (CVs) from short MD trajectories and transition path sampling, which preserves the information on state labels and potential energies. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

607 | Exploring Cucurbituril-Fentanyl Binding (and Beyond) with Parallel Biasing Methods | Leonhard, Anne; Whitmer, Jonathan | Here, we discuss new techniques for computing the binding free energy of small organic molecules to cucurbituril (CB) macrocycles (specifically, cucurbit[7]uril with fentanyl) as both a test case of intermediate complexity, and one of great potential application in sensing and remediation platforms. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

608 | Neural Network Interatomic Potentials for Water | Torres, Alberto; Pedroza, Luana; Rocha, Alexandre | In this work we employ ANNs to represent the water potential surface with DFT- and CC-quality, and compare ANNs trained at different levels of theory to discuss the accuracy of different methods in describing macroscopic properties of water under different conditions including nuclear quantum effects. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

609 | Anharmonicity in a linear chain of Lennard-Jones atoms | De La Rocha, Adrian; Munoz, Jorge | Here we present a study of the anharmonicity that arises from atoms in a linear chain interacting via the Lennard-Jones potential and a test run of a dynamic mean field theory in which the atoms only see a harmonic potential but the stiffness of the potentials depends on the configuration of the system which is determined using a machine learning classifier. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

610 | Hunting FOX: Using Fragments to Sniff Out Drug Leads for Antibiotic Discovery | Mansbach, Rachael; Leus, Inga; Mehla, Jitender; Lopez, Cesar; Walker, John; Rybenkov, Valentin; Hengartner, Nicolas; Zgurskaya, Helen; Gnanakaran, S | We approach drug repurposing by introducing an algorithm–which we term "Hunting FOX" for "Hunting Fragments Of X"–that combines a fragment-based representation with traditional machine learning to identify the most important submolecules correlating with an activity of interest. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

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

612 | Accelerated Discovery of Dielectric Polymer Materials Using Graph Convolutional Neural Networks | Mishra, Ankit; Rajak, Pankaj; Cubuk, Ekin; Nomura, Ken-ichi; Kalia, Rajiv; Nakano, Aiichiro; Deshmukh, Ajinkya; Chen, Lihua; Sotzing, Greg; Cao, Yang; Ramprasad, Ramamurthy; Vashishta, Priya | Here, we propose a deep learning-based graph convolutional neural network (GNN) model that can identify polymer systems capable of exhibiting increased energy and power density. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

613 | Deep Learning embedding layers for better prediction of atomic forces in solids | Niv, Sivan; Gordon, Goren; Natan, Amir | We demonstrate this by the calculation of phonons in several solids and by the analysis of force derivatives in systems where we move single atoms and compare the DL predicted force derivatives to the DFT results. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

614 | A molecular dynamics study of water crystallization using deep neural network potentials of ab-initio quality | Piaggi, Pablo; Car, Roberto | We describe the complex interactions between water molecules using deep neural network potentials[1] and employ state of the art enhanced sampling methods[2] to convert reversibly liquid water into ice Ih. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

615 | Machine learning force field using decomposed atomic energies from ab initio calculations | Wang, Lin-Wang | In this talk, we will present our results using both neural network model and Gaussian process regression to represent such force fields. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

616 | Machine learning to derive quantum-informed and chemically-aware force fields to simulate interfaces and defects in hybrid halide perovskites | Larsen, Ross; Jankousky, Matthew; Vigil-Fowler, Derek; Holder, Aaron; Johnson, K. | We demonstrate a machine learning (ML) approach to predict quantum-derived atomic properties (e.g., charge, dipole moment, etc.) from descriptors of the local environment. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

617 | Active Learning of Coarse Grained Force Fields with Gaussian Process Regression | Duschatko, Blake; Vandermause, Jonathan; Molinari, Nicola; Kozinsky, Boris | We propose a novel machine learning method for automatically constructing coarse grained force fields by active learning. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

618 | External Potential Ensembles to Improve the Learning of Transferable Coarse-Grained Potentials | Shen, Kevin; Delaney, Kris; Shell, M. Scott; Fredrickson, Glenn | We demonstrate this approach by using external potential ensembles with the relative entropy optimization to parametrize highly coarse grained models of solvent mixtures from atomistic force fields. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

619 | Data-driven parameterization of coarse-grained models of soft materials using machine learning tools | Johnson, Lilian; Phelan, Frederick | Here, we combine a bottom-up coarse-grained model with a dissipative potential to obtain a chemically specific, thermodynamically consistent, and dynamically correct model. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

620 | JAX, M.D. End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python | Schoenholz, Sam; Cubuk, Ekin | In this presentation we explore the architecture of JAX MD and its capabilities through several vignettes. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

621 | A neural network interatomic potential for molten NaCl | Li, Qingjie; Kucukbenli, Emine; Lam, Stephen; Khaykovich, Boris; Kaxiras, Efthimios; Li, Ju | In this talk, we present the application of artificial neural-network (NN) in training accurate interatomic potentials that enable fast evaluations of salt properties on desired time-and length-scales. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

622 | Simulating Aluminum Corrosion Using DFT Trained Deep Neural Network Potentials | Saidi, Wissam; Dwaraknath, Shyam | Here we demonstrate the power of a deep neural network potential (DNP) to model the stability of various phases and terminations of Al2O3 on Al. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

623 | Tensor-Field Molecular Dynamics: A Deep Learning model for highly accurate, symmetry-preserving force-fields from small data sets | Batzner, Simon; Sun, Lixin; Smidt, Tess; Kozinsky, Boris | We present a framework to learn highly accurate Machine-Learning Force-Fields from small training sets. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

624 | Using Topological Constraints to Modify Polymer Materials | Kremer, Kurt | Using Topological Constraints to Modify Polymer Materials | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

625 | Simpler is Better: How Linear Prediction Tasks Improve Transfer Learning in Chemical Autoencoders | Iovanac, Nick; Savoie, Brett | In this talk we investigate these questions using an autoencoder latent space as a latent variable for transfer learning models trained on the QM9 dataset that have been supplemented with quantum chemistry calculations. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

626 | Neural Network Based Molecular Dynamics to Study Polymers | Kuenneth, Christopher; Ramprasad, Ramamurthy | Neural network based models for molecular dynamics, the subject of this study, are capable of learning from reference quantum mechanical data. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

627 | Applications of Automatic Differentiation to Materials Design | King, Ella; Goodrich, Carl; Schoenholz, Sam; Cubuk, Ekin; Brenner, Michael | We demonstrate the power of AD in materials design by building on a seminal paper by Torquato. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

628 | Trainable Molecular Dynamics Models | Goodrich, Carl; King, Ella; Schoenholz, Samuel; Cubuk, Ekin; Brenner, Michael | We will discuss the first steps towards Trainable Molecular Dynamics Models (TMDMs): how they work, their significant potential for scientific and technological discovery, and initial discoveries of non-trivial self-assembly pathways. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

629 | Hydrogen-Oxygen Combustion: Data-Driven Generation of Quantum-Accurate Interatomic Potentials | Avila, Allan; Bertels, Luke; Mezic, Igor; Head-Gordon, Martin | We demonstrate how the programmable potentials methodology can be utilized to develop quantum accurate molecular level potentials for several intermediate reactions involved in hydrogen-oxygen combustion. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

630 | Toward optimal descriptors for accurate machine learning of flexible molecules | Vassilev Galindo, Valentin; Poltavskyi, Igor; Tkatchenko, Alexandre | Our objective is to test how the ability to accurately reproduce PES depends upon the choice of a molecular descriptor. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

631 | Towards transferable parametrization of Density-Functional Tight-Binding with machine learning | Medrano Sandonas, Leonardo; Stoehr, Martin; Tkatchenko, Alexandre | Using the QM7-X database of small organic molecules, we demonstrate that the DFTB repulsive energy can be effectively learned by means of ML-approaches including neural networks and kernel ridge regression. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

632 | Active learning of fast Bayesian force fields with mapped gaussian processes – application to stability of stanene | Xie, Yu; Vandermause, Jonathan; Sun, Lixin; Cepellotti, Andrea; Kozinsky, Boris | We present progress in implementing automated active learning workflows for training BFFs, aimed at large-scale simulations of rare event dynamics in complex materials. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

633 | Nuclear quantum delocalization enhances non-covalent intramolecular interactions: A machine learning and path integral molecular dynamics study | Sauceda, Huziel; Vassilev Galindo, Valentin; Chmiela, Stefan; Müller, Klaus-Robert; Tkatchenko, Alexandre | In this study, we present evidence that nuclear delocalization can enhance electronic and electrostatic interactions that promote localized dynamics. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

634 | Active learning identifies optimal π-conjugated peptide chemistries for optoelectronics | Shmilovich, Kirill; Ferguson, Andrew | In this work we perform active learning discovery within an embedded chemical space of pi-conjugated peptides using coarse-grained molecular dynamics simulation to discover molecules with emergent optoelectronic behavior. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

635 | A Self-consistent Artificial Neural Network Inter-atomic Potential for Li/C Systems | Shaidu, Yusuf; Lot, Ruggero; Pellegrini, Franco; Kucukbenli, Emine; de Gironcoli, Stefano | In this talk we first present a self-consistent approach to construct a neural network potential for Carbon using the PANNA code[2]. | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

636 | Active Learning Driven Machine Learning Inter-Atomic Potentials Generation: A Case Study for Hafnium dioxide | Sivaraman, Ganesh; Krishnamoorthy, Anand; Baur, Matthias; Holm, Christian; Stan, Marius; Csányi, Gábor; Benmore, Chris; Vazquez-Mayagoitia, Alvaro | We propose a novel active learning scheme to automate the configuration selection to fit the Gaussian Approximation Potential (GAP). | Session 29: Emerging Trends in Molecular Dynamics Simulations and Machine Learning |

637 | A strongly inhomogeneous superfluid in an iron-based superconductor | Allan, Milan | In this seminar, I will present our recent atomic-resolution Josephson scanning tunneling microscopy study that reveal a strongly inhomogeneous superfluid in an iron-based superconductor. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

638 | Superconducting Fluctuations and Pairing Enhancement in Ultra-Thin FeSe/SrTiO3 | Faeth, Brendan; Yang, Shuolong; Kawasaki, Jason; Nelson, Jocienne; Mishra, Pramita; Li, Chen; Schlom, Darrell; Shen, Kyle | To better understand the influence of the STO phonon contribution, we systematically explore the evolution of superconductivity as measured unambiguously by in situ electrical resistivity under varied conditions of film thickness, surface doping concentration, and substrate interface condition. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

639 | Nonlocal Correlations in Iron Pnictides and Chalcogenides | Bjornson, Kristofer; Bhattacharyya, Shinibali; Zantout, Karim; Kreisel, Andreas; Valenti, Roser; Andersen, Brian; Hirschfeld, Peter | By calculating the renormalized bandstructure in both random phase approximation and the two-particle self-consistent approximation, we show that correlations in pnictide systems like LaFeAsO and LiFeAs can be described rather well by nonlocal correlations. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

640 | Tunable impurity states in the unconventional superconductor FeTe0.55Se0.45 | Chatzopoulos, Damianos; Cho, Doohee; Bastiaans, Koen; Gu, Genda; Allan, Milan | In this talk I will discuss possible mechanisms that can lead to this dispersive behavior of the impurity energy state in space. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

641 | kz selective scattering within Quasiparticle Interference measurements of FeSe | Rhodes, Luke; Watson, Matthew; Kim, Timur; Eschrig, Matthias | Here, we show that this is not necessarily the case. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

642 | STM studies on FeSexTe1-x thin films grown on Bi2Te3 single crystal | Chen, Guannan; Jiao, Lin; Olivares Rodriguez, Jorge; Aishwarya, Anuva; Dong, Lianyang; Wilson, Stephen; Madhavan, Vidya | If time permits, we will present our measurements of Fourier transform quasiparticle interference (QPI) for studying the order parameter. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

643 | Visualization of impurity-induced magnetism in FeSe using scanning tunneling microscopy | Song, Sang Yong; Seo, Jungpil | Here, we show the local magnetism is directly induced by impurities of FeSe using scanning tunneling microscopy (STM). | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

644 | High-field superconducting phase in FeSe investigated by spectroscopic-imaging scanning tunneling microscopy | Hanaguri, Tetsuo; Machida, Tadashi; Sato, Yuki; Kasahara, Shigeru; Shibauchi, Takasada; Matsuda, Yuji | We performed high-field spectroscopic-imaging scanning tunneling microscopy at an ultra-low temperature below 90 mK to investigate the change in the electronic state across the phase boundary. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

645 | Probing antiferromagnetic order of iron-based superconductors through the surface | Ge, Zhuozhi; Zou, Qiang; Fu, Mingming; Rajput, Shivani; Sanjeewa, Liurukara; Sefat, Athena; Li, Lian; Gai, Zheng | Here, we systematically investigated low-temperature cleaved parent and slightly doped BaFe2As2 superconductors by scanning tunneling microscopy/spectroscopy (STM/S). | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

646 | Investigation of the FeSe/SrTiO3 interface using Atom Probe Tomography | O’Sullivan, Samantha; Kang, Ruizhe; Matt, Christian; Hoffman, Jason; Hoffman, Jennifer | Here we characterize the interface using atom probe tomography (APT), which reveals the structural and chemical properties of the FeSe/STO interface and provides insight into the origin of the material’s superconductivity. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

647 | Imaging Nematic Transitions in Iron-Pnictide Superconductors with a Quantum Gas | Yang, Fan; Taylor, Stephen; Edkins, Stephen; Palmstrom, Johanna; Fisher, Ian; Lev, Benjamin | We conduct simultaneous and spatially resolved measurements of both bulk and surface manifestations of nematicity via transport and structural deformation channels, respectively. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

648 | Manipulating superconductivity of monolayer FeSe on graphene/SiC(0001) surface | Huang, Wan-tong; Lin, Haicheng; Zheng, Cheng; Yin, Yuguo; Cai, Xinqiang; Ji, Shuai-Hua; Chen, Xi | For FeSe monolayer grown on graphene/SiC(0001) surface, we find the Fermi energy is in the range of a few meV. | Session 30: Fe-Based Superconductors – Inhomogeneous Order Parameter |

649 | Signature of Dispersing 1D Majorana Channels in an Iron-based Superconductor | Madhavan, Vidya | This talk is focused on our recent work in realizing dispersing Majorana modes. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

650 | Longer-range exchange interaction in iron-based superconductors: First-principles studies | Yin, Weiguo | The spin dynamics in FeSCs has been interpreted by using such spin-only Heisenberg models with exchange couplings extended to the third nearest neighbors, i.e., the J1-J2-J3 model. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

651 | Quasiparticle self-consistent GW analysis in iron-based superconductors | Suzuki, Katsuhiro; Ogura, Taishi; Sakakibara, Hirofumi; Kotani, Takao; Ikeda, Hiroaki | In this study, we calculated the electronic band structure of iron-based superconductors with the quasiparticle self-consistent GW (QSGW) method. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

652 | Search for evidence of quantum anomalous vortices in Iron-based Topological Superconductor Fe1+yTe1−xSex | Li, Lu; Chen, Lu; Xiang, Ziji; Tinsman, Colin; Gu, Genda | We solve the problem by thermally drive ordinary superconducting vortices around these Majorana zero modes and search for a transverse electrical response. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

653 | The Triplet Resonating Valence Bond State and Superconductivity in Hund’s Metals: I Concept and Symmetries | Coleman, Piers; Komijani, Yashar; Koenig, Elio | Here, we argue that a spin-triplet RVB (tRVB) state, driven by spatially, or orbitally anisotropic ferromagnetic interactions can provide the parent state for triplet superconductivity. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

654 | Title: The Triplet Resonating Valence Bond State and Superconductivity in Hund’s Metals: II Mean-field theory | Coleman, Piers; Komijani, Yashar; Koenig, Elio | I will discuss how this can be used to derive a local inter-orbital triplet pairing applicable to Iron-based superconductors [2]. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

655 | The Triplet Resonating Valence Bond State and Superconductivity in Hund’s Metals: III Phenomenology in iron based superconductors. | Coleman, Piers; Komijani, Yashar; Koenig, Elio | Based on the triplet Resonating Valence Bond concept introduced in the previous two talks, I will discuss the prospects and signatures of this theory in the context of iron based superconductors. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

656 | Unconventional superconductivity and Hund’s induced electron correlations: a Cooperative mechanism | Fanfarillo, Laura; Valli, Angelo; Capone, Massimo | To overcome this dychotomy we study how a multiorbital superconducting pairing driven by a generic weak-copuling boson exchange is affected by the presence of correlations. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

657 | Hund-enhanced electronic compressibility in LiFeP, LiFeAs and NaFeAs tuned by chemical substitution | Villar Arribi, Pablo; De Medici, Luca | We study the electronic structure of LiFeP, LiFeAs and NaFeAs in their paramagnetic metallic phase including dynamical electronic correlations within a density functional theory + slave-spin mean-field framework. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

658 | Modified pairing structure due to momentum-dependent correlations in iron-based superconductors | Bhattacharyya, Shinibali; Hirschfeld, Peter; Maier, Thomas; Scalapino, Douglas | We discuss the influence of momentum-dependent correlation effects arising from particle-hole interactions on the superconducting gap structure of iron-based superconductors. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

659 | Systematic derivation of ab initio effective Hamiltonians for iron-based superconductors | Misawa, Takahiro; Ido, Kota; Motoyama, Yuichi; Yoshimi, Kazuyoshi | In this study, combining the first-principles calculations and accurate numerical methods for treating quantum lattice models [1], we systematically obtain and analyze first-principle effective Hamiltonians of more than 20 iron-based superconductor and the related compounds. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

660 | Topological bands in Fe(Se,Te) | Hazra, Tamaghna; Lohani, Himanshu; Ribak, Amit; Nitzav, Yuval; Fu, Huixia; Yan, Binghai; Randeria, Mohit; Kanigel, Amit | We reconcile the observed lack of dispersion with the predicted band inversion using a tight binding model with strongly renormalized inter-layer hopping and reasonable values of spin-orbit coupling. | Session 31: Fe-Based Superconductors – Mayorana / Topological |

661 | Ultrafast dynamics in single-layer FeSe/SrTiO3, (Li0.84Fe0.16)OHFe0.98Se, and Sr3Ir2O7: revealing coupling between different degrees of freedom | Zhao, Jimin | We have demonstrated ultrafast dynamics evidence of high-T c superconductivity in single-layer FeSe/SrTiO 3, with clear identification of the SC T c, SC gap, and electron-phonon coupling (EPC) constant λ. | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

662 | Frustrated spin order in FeSe | Baum, Andreas; Ruiz, Harrison; Lazarević, Nenad; Wang, Yao; Boehm, Thomas; Hosseinian Ahangharnejhad, Ramez; Wolf, Thomas; Moritz, Brian; Devereaux, Thomas; Hackl, Rudolf | We find the Raman response from FeSe to be more similar to localized systems such as cuprates. | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

663 | Angle Resolved Photoemission Measurements of Metastable Single Crystals of Tetragonal CoSe | Parzyck, Christopher; Zhou, Xiuquan; Wilfong, Brandon; Rodriguez, Efrain; Shen, Kyle | Here, we present synchrotron angle resolved photoemission (ARPES) measurements of these metastable crystals and compare to recent ARPES measurements of MBE synthesized thin films 3 as well as density functional theory calculations 4. | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

664 | Dynamical Magnetism and Orbital Selective Physics in 11 Iron Chalcogenides | Zaliznyak, Igor; Li, Yangmu; Savici, Andrei; Garlea, Vasile; Xu, Zhijun; Gu, Genda; Tranquada, John | Here, we present polarized neutron scattering studies of magnetic dynamics in FeTe parent material and FeTe 0.45Se 0.55 optimally doped superconductor, where we analyze the wave vector dependence of the magnetic form factor in order to understand the orbital state of magnetic electrons. | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

665 | Quantum Monte Carlo calculations of dynamic spin excitations in FeSe | Karakuzu, Seher; Pelliciari, Jonathan; Comin, Riccardo; Johnston, Steven; Maier, Thomas | Here we discuss unbiased dynamical cluster approximation (DCA) quantum Monte Carlo calculations to understand the physics of these compounds. | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

666 | Resistivity, magnetotransport and superconductivity across the nematic quantum critical point in the iron chalcogenides | Hussey, Nigel | Resistivity, magnetotransport and superconductivity across the nematic quantum critical point in the iron chalcogenides | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

667 | Effects of Strong Correlations in the Lattice Dynamics of Iron-based Superconductors | Khanal, Ghanashyam; Haule, Kristjan | In this work, we present an very good agreement with the experiment to calculated values of internal parameters, phonon density of states and the phonon frequencies at high symmetry points. | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

668 | Thickness dependence of band structure of FeSe | Shi, Jia; Le, Duy; Rahman, Talat; Gu, Qiang | We discuss the details of the electronic structure and comparison of the Fermi surfaces and phonon spectra of the thin films to shed light on the high T c behavior of monolayer FeSe. | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

669 | Chemical pressure effect of electron-doped FeSe films | Shikama, Naoki; Sakishita, Yuki; Nabeshima, Fuyuki; Maeda, Atsutaka | Chemical pressure effect of electron-doped FeSe films | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

670 | MBE preparation and in-situ characterization of FeTe thin fims | Mota Pereira, Vanda; Wu, Chi-Nan; Liu, Cheng-En; Liao, Sheng-Chieh; Chang, Chun-Fu; Kuo, Chang-Yang; Koz, Cevriye; Schwarz, Ulrich; Lin, Hong-Ji; Chen, Chien-Te; Tjeng, Liu; Altendorf, Simone | We found that epitaxial layer-by-layer growth is possible for a wide range of excess Fe values, wider than expected from what is known from studies on the bulk material. | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

671 | Influence of iron vacancies on the transport properties of (Fe-Ni)Te0.65Se0.35 crystals | Cieplak, Marta; Zaytseva, Iryna; Kosyl, Katarzyna; Paszkowicz, Wojciech; Gawryluk, Dariusz | Influence of iron vacancies on the transport properties of (Fe-Ni)Te0.65Se0.35 crystals | Session 32: Fe-Based Superconductors – Mostly FeSe & FeTe |

672 | Specific Heat and Critical Behavior in BaFe2(As1-xPx)2 | Moir, Camilla; Riggs, Scott; Galvis, Jose; Giraldo-Gallo, Paula; Chu, Jiun-Haw; Walmsley, Philip; Fisher, Ian; Shekhter, Arkady; Boebinger, Gregory | By applying magnetic fields up to 35 T, we are able to suppress superconductivity and reveal the normal state of overdoped BaFe 2(As 1-xP x) 2. | Session 33: Fe-Based Superconductors – Nematicity |

673 | Quantum critical nematic fluctuations and spin excitation anisotropy in the iron pnictides* | Liu, Chia-Chuan; Abrahams, Elihu; Si, Qimiao | We start from an effective Ginzburg-Landau theory for both the Ising-nematic and antiferromagnetic fluctuations in the presence of a small external uniaxial potential, which breaks the C4-symmetry in B1 g channel, and establish an identity that connects the spin excitation anisotropy with the dynamical magnetic susceptibility and static nematic susceptibility. | Session 33: Fe-Based Superconductors – Nematicity |

674 | Quantum phase transition of correlated iron-based superconductivity in LiFe1-xCoxAs | Shumiya, Nana; Yin, Jiaxin; Zhang, Songtian Sonia; Dai, Guangyang; Zhao, Yuanyuan; Kreisel, Andreas; Macam, Gennevieve; Andersen, Brian; Chuang, Feng-chuan; Lin, Hsin; Wang, Ziqiang; Jin, Changqing; Bang, Yunkyu; Hasan, Zahid | We use scanning tunneling microscopy (STM) to image the electronic impact of Co atoms on the ground state of the LiFe 1-xCo xAs system. | Session 33: Fe-Based Superconductors – Nematicity |

675 | Nematic and Antiferromagnetic Quantum Criticality in a Multi-Orbital Hubbard Model for Iron Pnictides | Chen, Lei; Hu, Wenjun; Hu, Haoyu; Yu, Rong; Lai, Hsin-Hua; Tocchio, Luca Fausto; Becca, Federico; Si, Qimiao | Here [3] we study this problem within a multi-orbital Hubbard model containing both the Hubbard and Hund’s interactions, by a variational Monte Carlo method based on Jastrow-Slater wave functions that allow for a non-perturbative treatment of the electron correlations. | Session 33: Fe-Based Superconductors – Nematicity |

676 | Fluctuating orders induced non-Fermi-liquid behavior near quantum critical point in iron-based superconductors | Li, Rong; She, Zhen-Su | Recently, we have proposed a novel transport theory quantifying scattering by multi-order fluctuations, yielding a new resistivity model, i.e., ρ=ρa+(ρb2+α2T2+β2B2)1/2(see also another contributed talk, She and Li, "A symmetry-breaking analysis for non-Fermi-liquids induced by order fluctuations in correlated electron systems"). | Session 33: Fe-Based Superconductors – Nematicity |

677 | Manifestation of the multiband nature in the BCS-BEC crossover of FeSe1-xSx | Hashimoto, Takahiro; Ota, Yuichi; Tsuzuki, Akihiro; Nagashima, Tsubaki; Fukushima, Akiko; Kasahara, Shigeru; Matsuda, Yuji; Matsuura, Kohei; Mizukami, Yuta; Shibauchi, Takasada; Shin, Shik; Okazaki, Kozo | Here, we provide the first example of complete evidence for the BCS-BEC crossover in an iron-based superconductor FeSe 1-xS x from laser-excited angle-resolved photoemission spectroscopy, and propose a multiband mechanism for BCS-BEC crossover in this system. | Session 33: Fe-Based Superconductors – Nematicity |

678 | Unusual BCS-BEC crossover in FeSe1-xSx superconductors | Mizukami, Yuta; Haze, Masahiro; Tanaka, Ohei; Matsuura, Kohei; Sano, Daiki; Böker, Jakob; Eremin, Ilya; Kasahara, Shigeru; Matsuda, Yuji; Shibauchi, Takasada | Here we report on high resolution heat capacity, magnetic torque, and scanning tunneling spectroscopy measurements in FeSe 1-xS x. | Session 33: Fe-Based Superconductors – Nematicity |

679 | FeSe as a Polymorphous Network | Wang, Zhi; Zhao, Xingang; Billinge, Simon J; Zunger, Alex | FeSe as a Polymorphous Network | Session 33: Fe-Based Superconductors – Nematicity |

680 | Theoretical study on the iron-based two-leg ladder tellurides | Zhang, Yang; Lin, Ling-fang; Moreo, Adriana; Dong, Shuai; Dagotto, Elbio | In the Te-based studies, electrons are more localized than in S, implying that the degree of electronic correlation is enhanced for the Te case. | Session 33: Fe-Based Superconductors – Nematicity |

681 | Substitution and doping in iron pnictides | Schuppler, Stefan; Nagel, Peter; Huang, Meng-Jie; Eder, Robert; Wolf, Thomas; Merz, Michael | For insight into the composition-dependent electronic structure of iron pnictides, we performed a systematic study of spatial structure and electronic states by x-ray diffraction and x-ray absorption. | Session 33: Fe-Based Superconductors – Nematicity |

682 | Isovalent S and Te substitution effect on superconductivity in FeSe thin films | Nabeshima, Fuyuki; Ishikawa, Tomoya; Shikama, Naoki; Sakishita, Yuki; Nakamura, Sota; Kurokawa, Hodaka; Maeda, Atsutaka | We investigated chemical pressure effects from positive to negative (S and Te substitution) and in-plane strain effect from tensile to compressive on physical properties in FeSe thin films. | Session 33: Fe-Based Superconductors – Nematicity |

683 | Resistivity and Magnetic Susceptibility Under Pressure (0–2.0 GPa) of Fe1+εTe0.5Se0.5 and R1-xCexNiO3 [R = (La,Y), Pr]* | Kuklinski, Zachary; Ponti, Gregorio; Timmers, Quinn D. B.; Husain, Rabia; Markert, John | We report measurements of the ac magnetic susceptibility of the iron-based mixed-chalcogenide superconductor Fe 1+εTe 0.5Se 0.5, and of the electrical resistivity of doped nickel-oxide compounds R 1-xCe xNiO 3, with R = Pr or (La,Y), over the pressure range 0–20 kbar (0–2.0 GPa). | Session 33: Fe-Based Superconductors – Nematicity |

684 | Unconventional quantum criticality in a two-dimensional fermion-boson coupled system | Liu, Jianqiao; Shindou, Ryuichi | We study a two-dimensional two-band Fermi system with finite Fermi surfaces that couples with a $phi^4$ action of O(3) vector boson field with dynamical exponent $z=1$ through Yukawa-type coupling. | Session 33: Fe-Based Superconductors – Nematicity |

685 | Effect of pressure on the competing phases in FeSe and BaFe2As2: Insights from specific heat measurements and beyond | Gati, Elena; Xiang, Li; Bud’ko, Sergey; Canfield, Paul | In this talk, we focus on new insights into the phase interplay under pressure of two members, FeSe and BaFe 2As 2, from specific heat under pressures [1] up to ~ 2.5 GPa. | Session 33: Fe-Based Superconductors – Nematicity |

686 | Electronic phase diagram of FeSe1-xTex under high pressure | Mukasa, Kiyotaka; Matsuura, Kohei; Sugimura, Yuichi; Otani, Muku; Qiu, Mingwei; Saito, Mikihiko; Mizukami, Yuta; Hashimoto, Kenichiro; Gouchi, Jun; Uwatoko, Yoshiya; Shibauchi, Takasada | In this study, we focus on FeSe 1-xTe x in which selenium is substituted by tellurium. | Session 33: Fe-Based Superconductors – Nematicity |

687 | Multiple Magnetic Phases Hiding in Plain (and Out-of-Plane) Sight in Coexistence with Superconductivity in LaFeAs1-xPxO 1111 System | Stadel, Ryan; Khalyavin, Dmitry; Manuel, Pascal; Fernandes, Rafael; Christensen, Morten Holm; Taddei, Keith; Dela Cruz, Clarina; Huq, Ashfia; Lapidus, Saul; Phelan, Daniel; Chung, Duck Young; Krogstad, Matthew; Osborn, Raymond; Rosenkranz, Stephan; Chmaissem, Omar | We present a detailed phase diagram with nuclear and magnetic structural characterization based on a combination of x-ray and neutron diffraction, as well as magnetic temperature dependence thoroughly mapped by muon spin resonance. | Session 33: Fe-Based Superconductors – Nematicity |

688 | Wang-Landau simulations of the coupled magnetic and nematic transitions in disordered iron-based superconductors | Chakraborty, Anzumaan; Meese, William; Fernandes, Rafael; Vojta, Thomas | Here we perform Monte Carlo simulations of an appealing model that captures these two transitions, namely, the 2D anisotropic Ising-O(3) model. | Session 33: Fe-Based Superconductors – Nematicity |

689 | Coexistence of long-range magnetic ordering and superconductivity in FeSe/EuTiO3 heterostructure | Liu, Chong; Shin, Hyungki; Roemer, Ryan; Zou, Ke | Our work provides a new platform for the interplay of spins and superconductivity, which may promote integration of superconductors in new spintronics. | Session 33: Fe-Based Superconductors – Nematicity |

690 | Quasi-elastic scattering from short-range magnetic order in FeTe1-xSex compounds | Xu, Guangyong; Xu, Zhijun; Gu, Genda; Tranquada, John; Birgeneau, Robert | We report neutron scattering measurements on single crystals of FeTe 1-xSe x. Superconductivity (SC) and antiferromagnetic (AFM) order in these compounds can be tuned together by varying Se compositions and/or excess Fe. | Session 33: Fe-Based Superconductors – Nematicity |

691 | Elastoresistance of CaK(Fe,Ni)4As4 | Boehmer, Anna; Meier, William; Xu, Mingyu; Drachuck, Gil; Wiecki, Paul; Bud’ko, Sergey L.; Meingast, Christoph; Chen, Fei; Christensen, Morten Holm; Fernandes, Rafael; Canfield, Paul | Here, we have determined the elastoresistance of CaK(Fe 1-xNi x) 4As 4 ( x=0-0.05), spanning the phase diagram from a superconducting sample with Tc=35 K and no magnetic order, to a sample with magnetic order at a high TN=51 K having Tc=10 K. | Session 33: Fe-Based Superconductors – Nematicity |

692 | Prediction of Antiferromagnetism in Chromium Analog (BaCr2P2) of Iron Pnictide Confirmed by Synthesis | Jishi, Radi; Rodriguez, Jose; Haugan, Timothy; Susner, Michael | We have performed density-functional theory (DFT) calculations for BaCr 2P 2. | Session 33: Fe-Based Superconductors – Nematicity |

693 | Novel Fe-based superconductor LaFe2As2 in comparison with traditional pnictides | Mazin, Igor; Jeschke, Harald; Shimizu, Makoto; Takemori, Nayuta | We show that the difference between them has nonetheless magnetic origin, the one featuring disordered moments, and the other locally nonmagnetic. | Session 33: Fe-Based Superconductors – Nematicity |

694 | Biaxial Strain Tuning of Strong Electronic Correlations in CsFe2As2 | Wiecki, Paul; Haghighirad, Amir-Abbas; Wolf, Thomas; Boehmer, Anna | In this contribution, using transport and x-ray diffraction measurements, we demonstrate that in-plane biaxial tension strain, applied by gluing the sample to a rigid substrate with a large mismatch in thermal expansivity, can modify the low-temperature electronic correlations as well as the coherence-incoherence crossover temperature in this material. | Session 33: Fe-Based Superconductors – Nematicity |

695 | Emergent electronic properties of FeTe by strain tuning | Panja, Soumendra; Topping, Craig; Yim, Chi Ming; Trainer, Christopher; Croitori, Dorina; Tsurkan, Vladimi; Loidl, Alois; Wahl, Peter; Rost, Andreas | In our research programme we explore the magnetic and superconducting phase diagram under uniaxial strain along [110]. | Session 33: Fe-Based Superconductors – Nematicity |

696 | Unconventional charge density wave order in the pnictide superconductors Ba(Ni1-xCox)2As2 and Ba1-xSrxNi2As2 | Lee, Sangjun; Sun, Xiaolan; Guo, Xuefei; Collini, John; Eckberg, Chris; Paglione, Johnpierre; Abbamonte, Peter | Using x-ray scattering, we present the discovery of CDW order in BaNi 2As 2 and its evolution upon Co and Sr doping. | Session 33: Fe-Based Superconductors – Nematicity |

697 | Emergence of Fulde-Ferrell-Larkin-Ovchinnikov phase in FeSe in the BCS-BEC crossover | Kasahara, Shigeru; Sato, Yuki; Licciardello, Salvatore; Čulo, Matija; Arsenijevic, Stevan; Ottenbros, Thom; Tominaga, Takahito; Böker, Jakob; Eremin, Ilya; Wosnitza, Joachim; Shibauchi, Takasada; Hussey, Nigel; Matsuda, Yuji | Here, via thermal transport measurements in intense magnetic fields up to 33 T, we present compelling evidence for a distinct high-field superconducting phase in an iron-chalcogenide superconductor FeSe for the field H || ab-plane. | Session 33: Fe-Based Superconductors – Nematicity |

698 | Electronic Nematicity in FeSe | Yi, Ming | Here we report a detailed study of the electronic structure of fully detwnned FeSe across the nematic phase transition using angle-resolved photoemission spectroscopy. | Session 33: Fe-Based Superconductors – Nematicity |

699 | Evolution of soft phonons in FeSe under pressure | Merritt, Adrian; Weber, Frank; Boehmer, Anna; Sen, Kaushik; Castellan, John-Paul; Wolf, Thomas; Souliou, Sofia; Alatas, Ahmet; Said, Ayman; Bi, Wenli; Fernandes, Rafael; Reznik, Dmitry | Here we present IXS measurements of TA phonon dispersion from which we can extract the nematic correlation length. | Session 33: Fe-Based Superconductors – Nematicity |

700 | Observation of intra-unit-cell nematic order in epitaxial bilayer FeSe films on SrTiO3(001) | Zhang, Huimin; Ge, Zhuozhi; Zou, Qiang; Weinert, Michael; Li, Lian | Here, we systematically investigate the nematic order in high quality bilayer FeSe/SrTiO 3 films grown by molecular beam epitaxy. | Session 33: Fe-Based Superconductors – Nematicity |

701 | Phonon spectroscopy in FeSe using high-resolution inelastic x-ray scattering | Murai, Naoki; Fukuda, Tatsuo; Nakajima, Masamichi; Kawamura, Mitsuaki; Ishikawa, Daisuke; Tajima, Setsuko; Baron, Alfred | Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant disagreement between them. | Session 33: Fe-Based Superconductors – Nematicity |

702 | Room temperature local nematicity in FeSe superconductor | Koch, Robert; Konstantinova, Tatiana; Abeykoon, Milinda; Wang, Aifeng; Petrovic, Cedomir; Zhu, Yimei; Bozin, Emil; Billinge, Simon J | We report pair distribution function measurements of the iron-based superconductor FeSe above and below the structural transition temperature. | Session 33: Fe-Based Superconductors – Nematicity |

703 | Observation of layer-dependent dxz/dyz band splittings in the nematic phase of FeSe/SrTiO3 films | Peng, Xiliang; Jiang, Kun; Wu, Xianxin; Yuan, Yonghao; Huang, Yaobo; Qian, Tian; Li, Wei; Hu, Jiangping; Wang, Ziqiang; Sun, Yujie; Ding, Hong | Our layer-dependent experiments provide limitations for the theoretical study of the nematic phase in FeSe and shed insights for the study of the interplay between nematicity and superconductivity. | Session 33: Fe-Based Superconductors – Nematicity |

704 | Nematicity from spin correlations in iron-based superconductors | Yu, Rong; Wang, Yiming; Hu, Wenjun; Si, Qimiao | We show, based on a symmetry analysis, that the spin correlations in the system allow for a variety of nematic orders, in particular an unusual B2g nematicity. | Session 33: Fe-Based Superconductors – Nematicity |

705 | Spin nematicity in the local-moment Fe-chalcogenide KFe0.8Ag1.2Te2 | Song, Yu | In semiconducting KFe 0.8Ag 1.2Te 2, an analogue of the archetypical iron pnictide BaFe 2As 2, we found simultaneous stripe-type magnetic order and nematic order below T S,N=35 K, with striking similarities between the two systems. | Session 33: Fe-Based Superconductors – Nematicity |

706 | Exploring the electronic structure of BaFe2As2 using resonant Raman scattering | Hackl, Rudolf; Baum, Andreas; Li, Ying; Lazarevic, Nenad; Jost, Daniel; Chu, Jiun-Haw; Fisher, Ian; Valenti, Roser; Mazin, Igor | In this study we present light scattering data on twin-free BaFe 2As 2 as a function of the energy of the incident photons. | Session 33: Fe-Based Superconductors – Nematicity |

707 | Hidden antiferro-nematic order in BaFe2As2 and NaFeAs above TS | Onari, Seiichiro; Kontani, Hiroshi | To explain this long-standing mystery, we propose the emergence of antiferro-bond order with antiferro wavevector q=(0,π) at T*, by solving the linearized density-wave equation based on the vertex correction theory [3,4]. | Session 33: Fe-Based Superconductors – Nematicity |

708 | Quantum Critical Enhancement of Nematic-Resistivity Anisotropy in Underdoped Ba(Fe1-xCox)2As2 | Sanchez, Shua; Malinowski, Paul; Kim, Jong Woo; Ryan, Philip; Chu, Jiun-Haw | Using this relation, we discovered that this proportional constant increases significantly as doping approaches optimal, indicating the enhanced coupling between nematicity and conducting electrons near the quantum critical point. | Session 33: Fe-Based Superconductors – Nematicity |

709 | Non-linear elasto-Hall measurements in iron-based superconductors | Malinowski, Paul; Jiang, Qianni; Liu, Zhaoyu; Shi, Yue; Sanchez, Shua; Chu, Jiun-Haw | In this work, we present the observation of the non-linear elasto-Hall effect in Co doped and P doped BaFe2As2. | Session 33: Fe-Based Superconductors – Nematicity |

710 | Investigation of neamtic phase in LaFeAsO | Huh, Soonsang; Kim, Younsik; Kyung, Wonshik; Jung, Jongkeun; Aswartham, Saicharan; Buechner, Bernd; Dong, Chengxiao; Hu, Jiangping; Cho, Soohyun; Shen, Dawei; Denlinger, Jonathan; Kim, Changyoung | We report temperature dependent band splitting behavior between d xz and d yz hole band near Γ and M point | Session 33: Fe-Based Superconductors – Nematicity |

711 | A local structure perspective on iron pnictides and chalcogenides: Insights gained from pair distribution function analysis | Frandsen, Benjamin | Here, I will present recent PDF investigations of several representative families of iron-based superconductors. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

712 | Time Reversal Symmetry Breaking in the FeTe1-xSex family of high Tc superconductors. | Johnson, Peter | Here the technique is used to examine the Fe-based superconductor family, FeTe 1-xSe x. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

713 | Orbital transmutation in the nematic state of FeSe: the consequences for Raman and ARPES experiments | Chubukov, Andrey; Udina, Mattia; Grilli, Marco; Benfatto, Lara; Christensen, Morten Holm; Fernandes, Rafael | In this talk I will discuss nematicityinduced change of the orbital composition of low-energy excitations in FeSe, and how it affects Raman and ARPES probes. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

714 | Time-reversal symmetry-breaking superconductivity in FeSe1-xSx | Qiu, Mingwei; Matsuura, Kohei; Takenaka, Takaaki; Sugimura, Yuichi; Shibauchi, Takasada; Sheng, Qi; Yamakawa, Kohtaro; Uemura, Yasutomo; Cai, Yipeng; Damascelli, Andrea; Day, Ryan; Kojima, Kenji; Beare, James; Luke, Graeme; Qiang, Zhao; Jin, Changqing; Gu, Yilun; Fu, LiCheng; Ning, Fanlong; Saito, Mikihiko | We have performed the muon spin rotation (μSR) measurements on FeSe and observed the spontaneous internal field below the superconducting transition temperature T c, providing evidence for TRSB state in FeSe. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

715 | An ARPES and STM/S investigation of the interplay between nematicity, orbital order, and superconductivity in FeSe | Walker, Morgan; Boyle, Timothy; Zhao, Zitong; Da Silva Neto, Eduardo; Byland, Journey; Badger, Jackson; Taufour, Valentin; Day, Ryan; Zhdanovich, Sergey; Damascelli, Andrea; Pedersen, Tor; Gorovikov, Sergey | We performed detailed scanning tunneling microscopy and spectroscopy (STM/S) and angle-resolved photoemission spectroscopy (ARPES) studies on single crystals of FeSe to investigate the interplay between nematicity, orbital order and superconductivity. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

716 | Nematicity studied with strain-dependent ARPES | Pfau, Heike; Chen, Su-Di; Yi, Ming; Hashimoto, Makoto; Rotundu, Costel; Palmstrom, Johanna; Chen, Tong; Dai, Peng-Cheng; Straquadine, Joshua; Hristov, Alexander; Birgeneau, Robert; Lu, Donghui; Fisher, Ian; Shen, Zhixun | Nematicity studied with strain-dependent ARPES | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

717 | Unprecedented Optical Anisotropy in Optimally Doped Iron-Based Superconductor | Degiorgi, Leonardo; Pal, Anirban; Chinotti, Manuel | Here, we offer a comprehensive optical investigation [1] of the optimally hole-doped Ba 0.6K 0.4Fe 2As 2 over a broad spectral range, as a function of temperature and of tunable applied stress, which acts as an external symmetry breaking field. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

718 | Strain effects in Fe-based superconductors: Nematicity, exotic magnetism and superelasticity | Valenti, Roser; Borisov, Vladislav; Zantout, Karim; Biswas, Sananda; Winter, Stephen | In this talk we will analyze the role of strain in some families of Fe-based superconductors. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

719 | Bilayer Spliting and Unusual Superconducting Gap in KCa2Fe4As4F2 Superconductor with Double Fe2As2 Layers | Wu, Dingsong; Hong, Wenshan; Dong, Chengxiao; Hu, Jiangping; Li, Shiliang; Luo, Huiqian; Zhao, Lin; Zhou, Xingjiang | We report the first high resolution laser Angle-Resolved Photoemission Spectroscopy(ARPES) measurements on a newly discovered iron based superconductor, KCa 2Fe 4As 4F 2 (K12442) which has the K+-cations connecting double Fe 2As 2 layers separated by the insulating Ca 2F 2 block with a high TC of 34 K at stoichiometric composition. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

720 | Pairing symmetry and capping layer influence of the superconductivity at FeSe/SrTiO3 interface | Li, Yanan; Pillsbury, Timothy; Smith, Grant; Vincent, Erzsebet; Richardella, Anthony; Awschalom, David; Samarth, Nitin | Here, we report the synthesis and characterization of ultrathin FeSe films grown on SrTiO 3 by molecular beam epitaxy. | Session 34: Fe-Based Superconductors – Nematicity III / ARPES |

721 | Transport properties and flux pinning analysis of high-performance FeAs122 superconducting wires | Ma, Yanwei | Herein we compared the T c and J c distributions of the K-doped FeAs122 tapes by a calorimetric method. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

722 | Superconducting phase diagram of Ni-doped magnetically ordered superconductor RbEu(Fe1-xNix)4As4 for x ≤ 0.04 in pulsed fields up to 65 T | Smylie, Matthew; Willa, Kristin; Simsek, Yilmaz; Bao, Jinke; Hebbeker, Hendrik; Kwok, Wai-Kwong; Chung, Duck Young; Kanatzidis, Mercouri; Singleton, John; Balakirev, Fedor; Welp, Ulrich | The superconducting phase diagram of single-crystal RbEu(Fe 1-xNi x) 4As 4 for x = 0.02, 0.03, 0.04 has been measured in pulsed magnetic fields up to 65 T using a proximity diode oscillator technique. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

723 | Modification of the Upper Critical Field of RbEuFe4As4 due to Eu-Magnetism | Welp, Ulrich; Koshelev, Alexei; Willa, Roland; Burns, Clement; Cook, Matthew; Bao, Jinke; Chung, Duck Young; Kanatzidis, Mercouri; Kwok, Wai-Kwong | Using specific heat measurements in fields up to 14 T, we show that the H c2-line exhibits clear downwards curvature in a temperature range close to T c where Ginzburg-Landau theory applies, amounting to a shift by δT c ~ 0.4 K in 14 T ||c. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

724 | Angular dependent studies of vortex pinning and dynamics in RbEuFe4As4 single crystals with columnar defects | Nekrashevich, Ivan; Smylie, Matthew; Welp, Ulrich; Kwok, Wai-Kwong; Koshelev, Alexei; Bao, Jin-Ke; Chung, Duck Young; Kanatzidis, Mercouri; Civale, Leonardo | We developed a model to account for the modifications to the vortex critical state produced by the magnetic moments. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

725 | Fermi Surface Folding and Surface Reconstruction in an Iron-Based Superconductor CaKFe4As4 | Cai, Yongqing; Yang, Huan; Xie, Tao; Li, Cong; Xu, Yu; Wu, Dingsong; Liu, Guodong; Luo, Huiqian; Gao, H.-J.; Zhao, Lin; Zhou, Xingjiang | We found three hole-like pockets at the Brillouin zone center and two electron-like pockets around the Brillouin zone corner. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

726 | Scattering studies of the nature of long-range magnetic order coexisting with superconductivity in single-crystal RbEuFe4As4 | Islam, Zahirul; Chmaissem, Omar; Welp, Ulrich; Kim, Jong Woo; Cao, Huibo; Koshelev, Alexei; Willa, Kristin; Smylie, Matthew; Diao, Zhu; Rydh, Andreas; Bao, Jinke; Chung, Duck Young; Kanatzidis, Mercouri; Kwok, Wai-Kwong; Rosenkranz, Stephan | We present magnetic long-range order studied by x-ray scattering and magnetic neutron diffraction (MND) on a single crystal RbEuFe 4As 4 (RbEu1144) suerpconductor. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

727 | Mechanism of helical interlayer magnetic structure in RbEuFe4As4 | Koshelev, Alexei | Motivated by the discovery of helical magnetic structure in RbEuFe 4As 4 [1], we study interlayer ordering of magnetic moments in a material composed of spatially-separated superconducting and ferromagnetic layers [2]. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

728 | Competition between spin-vortex crystal and superconductivity in Ni-doped CaKFe4As4 | Kreyssig, Andreas; Wilde, John; Böhmer, Anna E.; Tian, Wei; Meier, William; Li, Bing; Ueland, Benjamin G.; Xu, Mingyu; Bud’ko, Sergey L.; Canfield, Paul; McQueeney, Robert; Goldman, Alan I. | Employing neutron diffraction we determined that the AFM order is a non-collinear, commensurate structure with a hedgehog spin-vortex crystal (SVC) arrangement in the Fe planes and a simple AFM stacking perpendicular to them. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

729 | Magnetic susceptibility of realistic superconducting samples | Prozorov, Ruslan; Tanatar, Makariy; Nusran, Naufer; Cho, Kyuil; Joshi, Kamal; Ghimire, Sunil | Magnetic susceptibility of realistic superconducting samples | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

730 | Cooperative response of the magnetic and superconducting subsystems in magnetic superconductor RbEuFe4As4 | Vlasko-Vlasov, Vitalii; Welp, Ulrich; Koshelev, Alexei; Smylie, Matthew; Bao, Jinke; Chung, Duck Young; Kanatzidis, Mercouri; Kwok, Wai-Kwong | We present magneto-optics and magnetization based studies of the magnetic flux evolution in single crystals of the magnetic superconductor RbEuFe4As4 during field cooling and warming, and magnetic field cycling at temperatures above and below the magnetic transition point, Tm. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

731 | Temperature dependent resistivity in hole-doped Ba1−xKxFe2As2 subject to electron irradiation | Tanatar, Makariy; Liu, Yong; Lograsso, T.; Prozorov, Ruslan; Konczykowski, Marcin; Cavani, Olivie | Temperature dependent resistivity in hole-doped Ba1−xKxFe2As2 subject to electron irradiation | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

732 | Strain effect on the superconductivity of FeSe0.5Te0.5 thin films induced by mica substrate | Gao, Ye; Mei, Chenguang; Meng, Miao; Zhang, Xi; Zhao, Yonggang | This work is helpful to understand superconducting mechanism of iron chalcogenide superconductors, and shows a great potential for novel applications with flexible superconductors. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

733 | Spontaneous Nernst Effect in an Iron-based Topological Superconductor Fe1+yTe1-xSex | Chen, Lu; Xiang, Ziji; Tinsman, Colin; Gu, Genda; Li, Lu | We report on a study of Nernst effect in an iron-based superconductor Fe 1+yTe 1-xSe x. | Session 35: Fe-Based Superconductors – Vortex Properties / Magnetic Superconductors |

734 | Reproducibility, precision and accuracy in GW calculations | van Setten, Michiel | In this contribution I summarize the results of the GW100 project. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |

735 | Solving the Bethe-Salpeter Equation on a Subspace: Approximations and Consequences for Band-Edge and Core-Level Excitons in Quasi Low-dimensional Materials | Qiu, Diana; da Jornada, Felipe; Louie, Steven | We explore the accuracy of the S approximation for different systems, including molecules, heterostructures and core level excitations. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |

736 | Pyrene-Stabilized Acenes as Intermolecular Singlet Fission Candidates: Importance of Exciton Wave-Function Convergence | Liu, Xingyu; Tom, Rithwik; Wang, Xiaopeng; Schatschneider, Bohdan; Marom, Noa | We propose a criterion to determine the convergence of exciton wave-functions with respect to the fine k-point grid used in the BerkeleyGW code. | Session 36: First-Principles Modeling of Excited-State Phenomena in Materials: GW+BSE for Organic Materials |

737 | An energetics perspective on why there are so few triplet-triplet annihilation emitters | Wang, Xiaopeng; Tom, Rithwik; Liu, Xingyu; Marom, Noa | Using many-body perturbation theory in the GW approximation and the Bethe–Salpeter equation, we calculate the energy release in both the singlet and triplet pathways in 61 chromophores of different chemical families. | |

738 | Analysis of Excitons in Stacked Perylene Diimide Derivatives | Trerayapiwat, Kasidet Jing; Mukazhanova, Aliya; Sharifzadeh, Sahar | We use first-principles time-dependent density functional theory (TDDFT) to study the nature of these interactions in functionalized peryelene diimide oligomers stacked on a DNA-like backbone. | |

739 | First-principles G0W0 calculations for ferrocene, anthracene and porphyrin | Mansouri, Masoud; Koval, Peter; Sanchez-Portal, Daniel | In this study, we evaluate the performance of the G 0W 0 approximation for the charged quasi-particle excitation energies of three gas-phase molecules of interest for organic electronics, including ferrocene, porphyrin and anthracene. | |

740 | Exciton temperature dependence dictated by localization in organic semiconductors | Alvertis, Antonios; Friend, Richard; Rao, Akshay; Chin, Alex; Monserrat, Bartomeu | Here we overcome this challenge by employing a combination of Green’s function methods for the electronic structure, and non-perturbative finite difference methods for the interaction with the lattice. | |

741 | Probing energy transfer design principles in photosynthetic light harvesting systems with predictive electronic structure calculations | McKeon, Caroline; Hamed, Samia; Song, Chenchen; Neaton, Jeffrey | Here, we present a workflow for calculating optical absorption spectra of chromophore monomers and dimers within the Franck-Condon approximation, using classical molecular dynamics simulations, and time-dependent density functional theory. | |

742 | Exciton coherence times and diffusion constants in molecular crystals from exciton-phonon coupling with an ab initio GW-BSE approach | Haber, Jonah; Da Jornada, Felipe; Refaely-Abramson, Sivan; Antonius, Gabriel; Louie, Steven; Neaton, Jeffrey | Here, we describe an ab initio framework for computing exciton-phonon matrix elements, using density functional perturbation theory in conjunction with many-body perturbation theory within the GW plus Bethe-Salpeter equation (BSE) approach. | |

743 | Effects of dynamical lattice screening on excitonic and optical properties of polar compounds | Leveillee, Joshua; Zhang, Xiao; Schleife, Andre | To describe this contribution, we use the Shindo approximation and the Fröhlich model to predict exciton binding energies in NaCl, MgO, AlN, and GaN. | |

744 | Structural and Electronic Properties of the NAI-DMAC Organic Emitting Diode: A Thermally Activated Delayed Fluorescence Compound | Francese, Tommaso; Gygi, Francois; Galli, Giulia | Here we present a first principle study of NAI-DMAC both in the dilute and solid state limit. | |

745 | Predictive and Tractable GW Approach for Energy Level Alignment at Organic-Inorganic Interfaces with Significant Charge Transfer | Cheng, Nicholas Lin Quan; Xuan, Fengyuan; Quek, Su Ying | We modify the XAF-GW approach to specifically account for charge transfer effects, and obtain good agreement between the modified XAF-GW method and a regular full GW calculation for F4TCNQ on bilayer graphene. | |

746 | Electronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral: nonrelativistic U(1) lattice gauge theory in the Kohn-Sham basis | Kryjevski, Andrei | Electronic structure of semiconductor nanoparticles from stochastic evaluation of imaginary-time path integral: nonrelativistic U(1) lattice gauge theory in the Kohn-Sham basis | |

747 | Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory | Martirez, John Mark; Bao, Junwei; Carter, Emily | Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory | Session 37: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |

748 | Ultrafast dynamics of plasmons and strong plasmon-molecule coupling at the nanoscale: Insights from first-principles modeling | Rossi, Tuomas; Erhart, Paul | In this presentation, we employ time-dependent density-functional theory (TDDFT) for providing first-principles insights on these ultrafast processes at the nanoscale. | Session 37: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |

749 | Decoherence in First-Principles Simulation of Excited Electron Dynamics in Nanomaterials and at Interfaces | Wong, Jian Cheng; Kanai, Yosuke | We investigate the excited electron dynamics at molecule-material interfaces using first-principles simulation based on the fewest switches surface hopping (FSSH) method. | Session 37: First-Principles Modeling of Excited-State Phenomena in Materials: Plasmons, Phonons, Photons, and Spins |

750 | First-principles calculations of the ultrafast dynamics of coupled electrons and phonons | Tong, Xiao; Bernardi, Marco | Here we show a numerical approach to evolve in time the coupled Boltzmann transport equations (BTEs) of electrons and phonons, using ab initio electron-phonon and phonon-phonon interactions together with a parallel algorithm to explicitly time step the BTEs. | |

751 | Spin-phonon relaxation in diverse materials from a universal ab initio density matrix approach | Xu, Junqing; Habib, Adela; Kumar, Sushant; Wu, Feng; Sundararaman, Ravishankar; Ping, Yuan | We present a new, universal first-principles methodology based on Lindbladian dynamics of density matrices to calculate the spin-phonon relaxation time of solids with arbitrary spin mixing and crystal symmetry. | |

752 | Predicting weak-to-strong light-matter coupling in cavities from first principles | Wang, Derek; Neuman, Tomas; Flick, Johannes; Narang, Prineha | QEDFT studies have usually considered lossless cavities. | |

753 | Local basis formulation for the Floquet theory of electronic stopping of ion projectiles | Forcellini, Nicolo’; Famili, Marjan; Artacho, Emilio | Here we will present how to formalise this theory using a local basis for the practical solution of the unconventional scattering problem that arises from the theory. | |

754 | The effect of pressure (P) on the intrinsic optical dynamics of nitrogen-vacancy NV- colored centers in diamond: reexamining the intersystem crossing (ISC) with ΔSCF calculations within density functional theory (DFT) combined to the extended Hubbard model | Romanova, Mariya; Sjakste, Jelena; Casula, Michele; Vast, Nathalie | In this work, we propose a combined approach to study the many-body excited states of the NV -center under P: the extended Hubbard model with all of the parameters fit on ΔSCF-DFT calculations of the differences of total energies with constrained occupations, thereby including the electron-hole interaction for any P. | |

755 | Magnetocrystalline Anisotropy and Potential Switching in Antiferromagnetic Fe2As | Kang, Kisung; Yang, Kexin; Cahill, David; Schleife, Andre | We use density functional theory and classical modeling to investigate SOI and MDD, and find that in-plane anisotropy is dominated by SOI, which is two times larger than the MDD contribution to out-of-plane anisotropy. | |

756 | First-principles study of the phonons and crystal-field excitations in the magnetodielectric regime of Ce2O3 | Chang, Yueqing; Sethi, Astha; Slimak, John; Wagner, Lucas; Cooper, S. Lance | In this study, we apply density functional theory with LDA+U+SOC functional to disentangle the multiple coupling channels. | |

757 | Matter-Beam Interactions: Photochemistry with Virtual Photons? | Lingerfelt, David; Jakowski, Jacek; Ganesh, Panchapakesan; Sumpter, Bobby | I will present our recent progress towards first principles methods for describing the electronic response of materials to high energy electron irradiation. | |

758 | Discretized Diagonalization for Efficient Berry Curvature Integration: Application to Electric Polarization | Bonini, John; Vanderbilt, David; Rabe, Karin | In this talk, I present a new method for predicting the electric-field-induced change in polarization using only the wavefunctions of only the initial and final states, based on finely subdividing the relevant phase change into gauge-invariant pieces. | |

759 | Study of the near-edge optical properties of monoclinic HfO$_2$ from first-principles | Zhang, Xiao; Schleife, Andre | In this work, we explored the effect of \emph{dynamical} lattice screening in HfO$_2$, and aim at describing the influence of lattice screening on the near-edge optical spectra. | |

760 | Heterogeneous proton-coupled electron transfer at nanoparticle and electrode interfaces | Hammes-Schiffer, Sharon | These applications highlight the importance of using a vibronically nonadiabatic theory that quantizes the transferring proton and includes the effects of hydrogen tunneling and excited electron-proton vibronic states. | Session 38: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |

761 | Excitation Dynamics in Water under Proton Irradiation: Time-dependent Maximally-Localized Wannier Function Approach | Shepard, Chris; Yost, Dillon; Yao, Yi; Kanai, Yosuke | Using the approach of propagating maximally localized Wannier functions (MLWFs) in real-time TDDFT, we study the molecular-level dynamics of the electronic excitations 1. | Session 38: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |

762 | Time-dependent exciton wave functions from TDDFT | Williams, Jared; Ullrich, Carsten | We show how time-dependent exciton wave functions can be obtained from TDDFT via the time-dependent Kohn-Sham transition density matrix. | Session 38: First-Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Nonadiabatic Dynamics |

763 | Transient X-ray absorption spectra in solids from generalized Kohn-Sham real-time TDDFT. | Pemmaraju, Sri Chaitanya Das | In this work the velocity-gauge formulation of real-time TDDFT is combined with multiply-range-separated hybrid functionals to simulate transient soft X-ray near-edge absorption spectra in solids where excitonic effects are important. | |

764 | TD-DFT without wavefunctions | Jiang, Kaili; Shao, Xuecheng; Pavanello, Michele | We present an extension of Orbital-Free Density Functional Theory (OFDFT) to the time domain (TD-OFDFT). | |

765 | Pre-equilibrium stopping power mechanisms in proton-irradiated aluminum sheets | Kononov, Alina; Schleife, Andre | To gain insight into this so-called pre-equilibrium behavior, we use real-time time-dependent density functional theory to simulate protons with 6 – 60 keV of kinetic energy impacting few-layer aluminum sheets. | |

766 | Quantitative electronic stopping power from localized basis set | Maliyov, Ivan; Qi, Xixi; Crocombette, Jean-Paul; Bruneval, Fabien | In this work, we show that localized orbitals, especially Gaussian-type orbitals, can be an practical alternative [2]. | |

767 | New Simulation Method for Temperature Dependent Magnetic Circular Dichroism with Non-Perturbative Treatment of Magnetic Field | Sun, Shichao; Li, Xiaosong | We developed a non-perturbative treatment of magnetic fields and spin-orbit coupling in linear response non-collinear TDDFT formalism, which simplifies the perturbation. | |

768 | Polarization dependence of optical excitations in anisotropic metal/insulator heterostructures | Gruner, Markus; Pentcheva, Rossitza | We find the largest effect in the Fe-layer, but time-dependent changes in the occupation numbers are visible in all layers, promoted by the presence of interface states. | |

769 | Dissociation Path Competition of Radiolysis-Ionization induced Molecule Damage under Electron Beam Illumination | Cai, Zenghua; Chen, Shiyou; Wang, Lin-Wang | We developed a procedure based on the real-time time-dependent density functional theory (rt-TDDFT) for simulating the radiolysis damage processes of molecules, which can describe the ionization cross sections of electronic states and the fast dissociation processes caused by the hot carrier cooling and the Auger decay on deep levels. | |

770 | Generalized nanoquanta exchange-correlation kernel and nonhydrogenic Rydberg series of excitonic binding energies in monolayer WS2 | Turkowski, Volodymyr; Galicia-Hernandez, Jose Mario; Hernandez-Cocoletzi, Gregorio; Rahman, Talat | We have formulated a methodology to derive a generalized nanoquanta (nanoquanta+) TDDFT exchange-correlation (XC) kernel that is capable of describing excitonic properties of extended systems. | |

771 | Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory | Cytter, Yael; Rabani, Eran; Neuhauser, Daniel; Preising, Martin; Redmer, Ronald; Baer, Roi | In this talk, I will review our recent developments to calculate the KS conductivity within the stochastic DFT framework, which requires knowledge only of the KS Hamiltonian but not its eigenstates and values. | Session 39: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |

772 | Towards a systematic multi-scale method for excitations in molecular materials in the BigDFT code | Stella, Martina; Ratcliff, Laura; Genovese, Luigi | We are developing a multi-scale approach in the BigDFT code where high accuracy is combined with the ability of treating big systems to eventually go beyond implicit models. | Session 39: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |

773 | MuST: An integrated ab initio framework for the study of disordered structures | Wang, Yang; Eisenbach, Markus; Liu, Xianglin; Odbadrakh, Khorgolkhuu; Terletska, Hanna; Tam, Ka-Ming; Zhang, Yi; chioncel, liviu | In this presentation, I will introduce a new public software package, called MuST, designed for enabling first principles investigation of disordered materials. | Session 39: First-principles modeling of excited-state phenomena in materials: Electronic excitations: DFT and Beyond |

774 | Understanding the chemical enhancement mechanism of 2D substrate enhanced Raman Spectroscopy (2D-SERS). | Ulman, Kanchan; Quek, Su Ying | Using first principles calculations, we study the chemical enhancement mechanism using typical probe molecules such as pyridine and pthalocyanine on 2D substrates, highlighting the role of electron-phonon coupling and charge-transfer excitons in the chemical enhancement mechanism of 2D-SERS. | |

775 | Local mixing in modified Becke-Johnson potential for low-dimensional systems | Rauch, Tomas; Marques, Miguel; Botti, Silvana | We propose an extension to the modified Becke-Johnson potential [1] that enables its use to study both heterogeneous and low-dimensional systems. | |

776 | Periodic Electronic Structure Calculations With Density Matrix Embedding Theory | Pham, Hung; Hermes, Matthew; Gagliardi, Laura | We developed a periodic version of density matrix embedding theory, DMET, with which it is possible to perform electronic structure calculations on periodic systems, and compute the band structure of solid-state materials. | |

777 | Density Functional Theory-based study of charge transfer in doped silicon nanowire with gold leads: A toy model for the p-n junction photovoltaic device | Walker, Nathan; Kilin, Dmitri; Kryjevski, Andrei | We analyze a toy model for p-n junction photovoltaic devices by simulating photoexcited state dynamics in silicon nanowires doped with aluminum and phosphorus atoms and capped with gold leads. | |

778 | HJ-Aggregate Theory Applied to Interacting SP3-Hybridization Defects in Carbon Nanotubes | Weight, Braden; Sifain, Andrew; Gifford, Brendan; Kilina, Svetlana; Tretiak, Sergei | In this work, we aim to model the interactions between nearby defects using density functional theory (DFT) and, extending to excited states, time-dependent DFT (TD-DFT) in order to fit these interactions to a well-known descriptor of analogous systems known as HJ-aggregate theory. | |

779 | Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo | Petras, Hayley; Ramadugu, Sai; Shepherd, James | This method has shown promise when applied to model systems like the electron gas (Phys. | |

780 | Dynamical configuration interaction study of free base porphyrin | Dvorak, Marc; Rinke, Patrick | We apply the recently developed dynamical configuration interaction (DCI) theory to study the low-lying excited states of free base porphyrin. | |

781 | Light driven Non-Thermal Amorphization Mechanism of Phase Change Material | Tiwari, Subodh; Nakano, Aiichiro; Shimojo, Fuyuki; Kalia, Rajiv; Branicio, Paulo; Vashishta, Priya | We perform excited-state dynamics within the framework of density functional theory to understand the mechanism behind such crystalline-to-amorphous transition for Germanium Telluride (GeTe). | |

782 | First Principles Simulations of HgxCd1-x(S,Se) Optical Properties | Hernandez Alvarez, Erick; Smith, Andrew; Schleife, Andre | Here we describe the optical properties of zinc blende Hg xCd 1-xS and Hg xCd 1-xSe alloys from first principles simulations across the compositional space. | |

783 | DFT: the lore of smoothing and tetrahedra is wrong | Jorgensen, Jeremy; Hart, Gus | Tests we have performed demonstrate that both methods fail to accomplish either assertion. | |

784 | Ground and excited states of open-shell system from a spin-flip Bethe-Salpeter approach | Strubbe, David | Therefore, we introduce a spin-flip approach to the GW/Bethe-Salpeter approach (GW/BSE), taking advantage of a similar structure of the equations to TDDFT, but with an ab initio long-ranged and non-local interaction kernel, which enables more accurate calculations of excited states. | Session 40: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |

785 | All-electron Implementation of Bethe-Salpeter Equation Method: Development and Application | Yao, Yi; Golze, Dorothea; Liu, Chi; Rinke, Patrick; Blum, Volker; Kanai, Yosuke | We benchmarked the accuracy of our implementation 1 on low lying optical excitations of organic molecules in the Thiel benchmark set 2 for validation, and the basis-set dependence is carefully analyzed. | Session 40: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |

786 | Efficient Construction of 4-point Green’s Function in Real-Space Representation using Permutation Sampling Monte Carlo method | Spanedda, Nicole; McLaughlin, Peter; Chakraborty, Arindam | In this work we demonstrated the linear scaling of computational cost with the number of molecular-orbital basis functions that was achieved by the PSMC method. | Session 40: First-principles modeling of excited-state phenomena in materials: GW+BSE Theory Development |

787 | Equation of motion coupled-cluster approach for multi-electron excitations in x-ray spectra | Rehr, John; Vila, Fernando; Kas, Joshua; Kowalski, Karol; Peng, Bo | We present a real-time equation of motion coupled cluster approach [1] for calculations of multi-electron excitations in core-level x-ray absorption and emission spectra. | |

788 | Real-time EOM-CCS Green’s function method for the core spectral functions | Vila, Fernando; Rehr, John; Peng, Bo; Kowalski, Karol | 1 Finally, we present results for low N systems. | |

789 | Neutral Excitation Energies of Crystalline Solids from Periodic Equation-of-Motion Coupled-Cluster Theory | Wang, Xiao; Berkelbach, Timothy | We present an ab initio study on electronically excited states of solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EE-EOM-CCSD). | |

790 | Fingerprints of dynamical correlation in electron spectroscopies | Gatti, Matteo | Fingerprints of dynamical correlation in electron spectroscopies | |

791 | Biexcitons and exciton dynamics in low-dimensional systems from an ab initio interacting Green’s function formalism | Da Jornada, Felipe; Cepellotti, Andrea; Louie, Steven | We present here a first-principles formalism based on the interacting Green’s function to compute and understand these excitations and their dynamics. | |

792 | Electron-hole attraction effect under time-dependent electric field within a generalized Landau-Zener model | Shinohara, Yasushi | We develop a much simpler model that has an electron-hole attraction term imitating the exchange term on the top of the Landau-Zener model to investigate the dynamical effect of electron-hole attraction. | |

793 | First principle excited state calculations using a frequency–dependent geminal–screened electron-hole interaction kernel | McLaughlin, Peter; Chakraborty, Arindam | We present the frequency–dependent geminal–screened electron–hole interaction kernel (FD–GSIK) method for describing electron–hole correlation in electronically excited many–electron systems. | |

794 | Atomic relativistic approximation for ab initio prediction of excited-state potential energy surfaces and X-ray spectra | Zhang, Tianyuan; Kasper, Joseph; Li, Xiaosong | In this work, we demonstrate atomic exact two-component (X2C) predictions of the L 2,3-edge X-ray absorption spectra of five representative heavy-atom-centered molecules and the excited-state potential energy curves of the platinum dimer (Pt 2). | |

795 | Nonlinear optics from first-principles real-time approaches | Grüning, Myrta; Attaccalite, Claudio | In this talk, I’ll first present a real-time approach derived from the non-equilibrium Green’s function, that allows extending the GW+BSE approach beyond the linear regime. | Session 41: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |

796 | Exciton bandstructure in carbon nanotubes from many-body perturbation theory | Novichkova, Dana; Qiu, Diana; Refaely-Abramson, Sivan | In this study, we explore the excitonic bandstructure of a quasi 1D system – single wall carbon nanotubes (SWCNTs), a well-examined material due to its unique electronic properties and application in optoelectronic devices. | Session 41: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |

797 | Exciton and Spin Dynamics for Quantum Defects in Two-dimensional Materials from First-principles | Ping, Yuan | This work shows how we solve the numerical convergence issues for charged defect properties in 2D materials at both the DFT and many body perturbation theory (GW/Bethe-Salpeter equation), and how we tackle the complex many body interactions including electron-electron, electron-phonon and defect-excitons for the excited state dynamics of spin defects in 2D materials. | Session 41: First-principles modeling of excited-state phenomena in materials: GW+BSE for Low-Dimensional Materials and Interfaces |

798 | Local Field Effect on Non-local Dielectric Screening of Two-Dimensional Interface Systems: A First-principles Study | Guo, Chunhao; Xu, Junqing; Rocca, Dario; Ping, Yuan | We used this method to calculate prototypical 2D interface systems (heterojunctions and bilayers) and compared with explicit calculations. | |

799 | Microscopic Theory of Plasmons in Substrate-supported Borophene | Haldar, Anubhab; Cortes, Cristian; Darancet, Pierre; Sharifzadeh, Sahar | In this talk, we present first-principles density functional theory calculations of the dielectric and plasmonic properties of borophene grown on Ag(111). | |

800 | Impact of Defects on Electronic and Optical Properties of 2D Germanium Selenide | Cohen, Arielle; Lewis, Kirk; Huang, Tianlun; Sharifzadeh, Sahar | We apply density functional theory (DFT) and many-body perturbation theory to understand the electronic and optical properties of point vacancies in monolayer GeSe. | |

801 | Investigating the Role of Electron-Phonon Interactions and Reduced Dimensionality on Optical Excitations in Monolayer GeSe | Huang, Tianlun; Lewis, Kirk; Cohen, Arielle; Sharifzadeh, Sahar | We utilize density functional theory, density functional perturbation theory, and many-body perturbation theory to study both bulk and monolayer GeSe. | |

802 | Dielectric embedding GW for weakly coupled molecule-substrate interfaces | Liu, Zhenfei | In this work, we develop a dielectric embedding approach based on GW, which significantly reduces the computational cost of direct GW for interfaces without sacrificing accuracy. | |

803 | Energy-level Alignments and Schottky Barrier Heights of Metal-2D Material Interfaces | Noori, Keian; Xuan, Fengyuan; Quek, Su Ying | In this work we use the newly-developed XAF-GW approach 2 to study large supercells at the many-body GW level, thus including the full effects of dielectric screening. | |

804 | Dependence of 2D nitride electronic and optical properties on heterostructure stacking orientation | Sanders, Nocona; Kioupakis, Emmanouil | We employ density functional theory and quasiparticle corrections with the GW method, as well as the Bethe-Salpeter Equation, to derive accurate band structures, exciton binding energies, and luminescence energies. | |

805 | Optical trap for two-dimensional excitons | Katow, Hiroki; Akashi, Ryosuke; Miyamoto, Yoshiyuki; Tsuneyuki, Shinji | In this presentation, we propose an optical trapping technique for the exciton. | |

806 | Accurate and approximative many-body methods for optical gap of semiconducting 2D materials | Karlicky, Frantisek | We show which factors are important to obtain accurate QP and optical gaps by GW+BSE approach and we evaluate the magnitudes of such factors [1-3]. | |

807 | Valley Zeeman Effect in 2D Transition Metal Dichalcogenides from First Principles | Xuan, Fengyuan; Quek, Su Ying | We compute the g-factors for TMD materials using density functional theory (DFT) and include self-energy corrections within many-body perturbation theory (MBPT). | |

808 | Polarons from first principles | Giustino, Feliciano | In this talk I will describe our recent work aimed at describing polarons and their spectroscopic signatures from first principles. | Session 42: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |

809 | Theory and First-Principle Calculation of Photoemission Spectra from Optically Excited States | Cao, Ting; Dani, Keshav; Heinz, Tony | In this talk, I will present our recent development on the theory and first-principle methods in the study of the photoemission spectra of low-dimensional materials. | Session 42: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |

810 | First Principles Studies of Photoluminescence of Functional Materials | Jin, Yu; Govoni, Marco; Galli, Giulia | Building on our previous work on calculations of absorption spectra from first principles [1], we present a method to compute photoluminescence spectra based on the solution of the generalized quantum Liouville equation, including electron-phonon interaction [2]. | Session 42: First-principles modeling of excited-state phenomena in materials: GW+BSE for Polarons and Optical Excitations |

811 | Deep ultraviolet luminescence and charge-transfer excitons in atomically thin GaN quantum wells | Lee, Woncheol; Bayerl, Dylan; Sanders, Nocona; Deng, Zihao; Kioupakis, Emmanouil | We investigate the electronic, excitonic, and optical properties of atomically thin GaN quantum wells embedded in AlN or AlGaN barriers using first-principles calculations based on density functional theory (DFT) and many-body perturbation theory. | |

812 | Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems | Singh, Yashpal; Wang, Lin-Wang | In this work, we consider AlAs, AlP, GaP, and ZnS as our prototype systems to perform sc-GW calculations by expressing the full G matrix using a plane-wave basis set. | |

813 | Spin-wave dispersion of Cu2MnAl, Ni2MnSn, and Pd2MnSn based on quasi-particle self-consistent GW method | Okumura, Haruki; Sato, Kazunori; Kotani, Takao | We calculated the spin-wave dispersion and the stiffness constants of three metallic ferromagnetic Heusler alloys: Cu 2MnAl, Ni 2MnSn, and Pd 2MnSn. | |

814 | Self-consistent GW method for solids: efficient implementation | Kutepov, Andrey | Self-consistent GW method for solids: efficient implementation | |

815 | Systematic QSGW calculations on the electronic structure of rare-earth nitrides | Sato, Kazunori; Kotani, Takao; Suzuki, Katsuhiro | In this paper, we present systematic electronic structure calculations of RE nitrides by using quasi-particle self-consistent GW (QSGW) method. | |

816 | Jigsaw Puzzle Orbitals for Electronic Structure | Pashov, Dimitar; Schilfgaarde, Mark | We present the jigsaw-puzzle orbitals (JPOs), a recently developed basis set for solving the one-particle Schrödinger equation with an optimally constructed minimal basis set. | |

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

818 | Excitation Pathways in Resonant Inelastic X-ray Scattering from Many-Body Perturbation Theory | Vorwerk, Christian; Sottile, Francesco; Draxl, Claudia | In this talk, we present a novel many-body approach to RIXS. | |

819 | Many-body effective energy theory: photoemission at strong correlation | Di Sabatino, Stefano | In this talk we illustrate some of these problems and efforts to go overcome them [1-3]. | Session 43: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |

820 | Stochastic Many-Body Perturbation theory beyond the GW approximation | Vlcek, Vojtech | I will present new stochastic approaches for the computation of electronic excitations within the many-body perturbation theory. | Session 43: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |

821 | Stochastic resolution of identity to second order Green’s function: ground-state and quasi-particle properties. | Dou, Wenjie; Takeshita, Tyler; Chen, Ming; Baer, Roi; Neuhauser, Daniel; Rabani, Eran | To assess the accuracy of the real-time sRI-GF2, we study a series of molecules and compare our results to experiments and to a many-body perturbation approach based on the GW approximation, where we find that the real-time sRI-GF2 is as accurate as self-consistent GW. | Session 43: First-principles modeling of excited-state phenomena in materials: GW+BSE for Strong Correlation and Core Levels |

822 | Effects of electron-hole interactions in single-particle excitations within the GW approach | Wu, Meng; Li, Zhenglu; Louie, Steven | In this work, we investigate the importance of electron-hole interactions in modifying W and hence the GW self-energy, as well as in reshaping single-particle excitations at the GW level. | |

823 | Core-Level Spectra for Disordered Systems from GW | Golze, Dorothea; Rinke, Patrick | We apply our recently developed GW core-level method to predict highly accurate X-ray photoelectron spectra (XPS) of disordered carbon-based materials, which require model sizes of more than 100 atoms. | |

824 | Core and valence electron excitations in SrTiO3 and MgO: a first-principles study including many-body effects | Begum, Vijaya; Gruner, Markus; Pentcheva, Rossitza | Using density functional theory calculations combined with many-body perturbation theory we investigate the optical and XAS spectra of two paradigmatic oxides, SrTiO 3 and MgO. | |

825 | Cumulant expansion of the exciton Green’s function: A unified approach for many-body intrinsic, extrinsic, and interference effects in XAS | Kas, Joshua; Rehr, John; Vinson, John | Here we present a unified approach which treats satellites in terms of the real-time density response to the sudden appearance of an exciton, which is in turn described by solutions of the Bethe-Salpeter equation at a specific energy. | |

826 | Computational characterization of the RIXS Raman-to-fluorescence crossover in BaFe2As2 | Gilmore, Keith; Pelliciari, Jonathan; Schmitt, Thorsten | Resonant inelastic X-ray scattering (RIXS) studies have significantly enhanced our understanding of correlated materials. We recently collected RIXS data on metallic BaFe 2As 2 at the Fe L 3 edge, which exhibits a Raman-to-fluorescence crossover as the absorption threshold is traversed. | |

827 | Electronic structure of 3d-transition metal dioxide clusters from GW calculations | Rezaei, Meisam; Ogut, Serdar | Transition metal oxide clusters are not only scientifically interesting, but they are also challenging systems to model using first principles approaches due to strong electron correlations and their open-shell character. | |

828 | Importance of long-range correlations in transition metal compounds: First-principle studies using the the multitier GW+EDMFT approach | Nilsson, Fredrik; Petocchi, Francesco; Werner, Philipp; Aryasetiawan, Ferdi | In this talk I discuss the recently developed multitier combination of the GW-approximation and dynamical mean-field theory [1], a parameter-free ab-initio method which yields a fully self-consistent description of both long- and short-range correlations. | |

829 | Dynamically Screened Excitons in Heteropolar Semiconductors: The Case of Halide Perovskites | Filip, Marina; Haber, Jonah; Neaton, Jeffrey | State of the art GW/BSE methods for prediction of excitons typically only include the static electronic contribution to the screening. | |

830 | GW calculations and ultraviolet photoelectron spectroscopy of gas phase ion pairs – a window into the electronic structures of ionic liquids | Kahk, Juhan Matthias; Kuusik, Ivar; Kisand, Vambola; Lischner, Johannes | In this study, it is shown that the GW method yields a consistent description of the gas phase ion pairs that is only weakly dependent on the mean field starting point. | |

831 | Low-cost alternatives to the Bethe-Salpeter equation: a simple hybrid functional for excitonic effects in solids | Sun, Jiuyu; Ullrich, Carsten | We perform a systematic assessment of these simplified approaches, and find that they yield optical absorption spectra and exciton binding energies of semiconductors and wide-gap insulators in close agreement with standard BSE. | |

832 | No-Go Experiment Confirms Superdeterminism Loophole | Morales, Manuel | No-Go Experiment Confirms Superdeterminism Loophole | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

833 | A Covariant Field Reformulation of Classical Electrodynamics | Maier, William | A Covariant Field Reformulation of Classical Electrodynamics | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

834 | A New, Unified, Non-Relativistic Quantum Quaternal Physics | Massot, Claude | To confront these theoretical contradictions and to develop a mathematical model for de Broglie’s wave-particle, I did propose the new Hypothesis of the Complex Nature of Matter. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

835 | Mikowski Space may be interpreted as a Theory of Orbitals | Kriske, Richard | When one compares the work of Kepler, with Mikowski Space, they are both Cones joined at a nexus. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

836 | Anomaly of the Electromagnetic Duality of Maxwell Theory | Hsieh, Chang-Tse; Tachikawa, Yuji; Yonekura, Kazuya | In this work, we uncover a feature of the Maxwell theory and its duality symmetry in such a situation, namely that it has a quantum anomaly. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

837 | A Number of Early 20th Century Important Physics Formulas, Some Nobel Prize Winning, Must Be Slightly Corrected Because They Lack Rotational and Vibrational Factors Not Known To Be Necessary When The Formulas Were Discovered | Brekke, Stewart | A Number of Early 20th Century Important Physics Formulas, Some Nobel Prize Winning, Must Be Slightly Corrected Because They Lack Rotational and Vibrational Factors Not Known To Be Necessary When The Formulas Were Discovered | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

838 | A quantum interpretation of the physical basis of mass-energy equivalence | Chang, Donald | Using a wave model which treats particles as excitations of the vacuum, we show that the relations E = mc2 can be directly derived from Planck’s relation. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

839 | Adding a Dynamic to Gravitation Reveals How Extra Gravity Halos are Projected from Galactic Cores | Huenefeld, John | A new theory, sets GR in motion, predicting an ongoing space-time contraction within a gravitational field. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

840 | The Higgs Boson – It’s a Matter of Time | Aquilina, Rich | The Higgs Boson – It’s a Matter of Time | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

841 | From QED to the Schrödinger equation | Efthimiades, Spyros | Due to the small value of the electromagnetic coupling constant, we can adequately describe low-energy interactions by classical potentials. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

842 | Mathematical proof of electromagnetic wave nature of photons in hydrogen emission spectrum and theoretical derivation of Planck’s constant | Jeong, Junho | This paper presents a mathematical proof for the emission of infrared-to-ultraviolet electromagnetic waves of the hydrogen emission spectrum when an alternating current is generated by the oscillation and revolution of an electron around a hydrogen-atom proton at a radius r nor due to external energy. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

843 | Wavefunction; Guided Energy of Wave | Ademola, Desmond Agbolade | The fundamental analysis presented in this work show that mathematical formalism of wavefunction was wrongly formulated. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

844 | Primordial Black Holes and Gravitational Waves from Double-inflection-point Inflation | Gao, Tie-Jun | We propose a double inflection point inflationary model. | Session 44: Frontiers in Interdisciplinary Theory and Phenomena |

845 | Beyond Fourier’s law: viscous heat equations | Cepellotti, Andrea | In this talk, we will first introduce a first-principles formalism to compute the thermal viscosity, the transport coefficient determining the diffusion of momentum (as opposed to thermal conductivity, which describes energy diffusion). | Session 45: Heat Transport in Condensed Systems |

846 | Quantum thermal transport in glasses: the role of anharmonicity | Simoncelli, Michele; Mauri, Francesco; Marzari, Nicola | Recently, a unified theory of thermal transport in crystals and glasses has been formulated [Simoncelli, Marzari, and Mauri, Nat. | Session 45: Heat Transport in Condensed Systems |

847 | Thermal transport modeling of nanoscale graphene devices using a Peierls-Boltzmann treatment | Kefayati, Ali; Allen, Philip; Perebeinos, Vasili | Our work focuses on the solution of the Peierls-Boltzmann equation (PBE) for nanoscale graphene devices. | Session 45: Heat Transport in Condensed Systems |

848 | Heat transport in resonant condensed systems: Thermal conductivity reduction by coherent mechanisms | Hussein, Mahmoud; Tsai, Chia-Nien; Honarvar, Hossein | In this work, we provide predictions—by theory and simulations—of the thermal transport properties of this system. | Session 45: Heat Transport in Condensed Systems |

849 | Minimizing Heat Transport by Ballistic Confinement in Phononic Metalattices | Chen, Weinan; Talreja, Disha; Goodling, Devin; Mahale, Pratibha; Nova, Nabila; Cheng, Hiu; Russell, Jennifer; Yu, Shih-Ying; Poilvert, Nicolas; Mahan, Gerald; Mohney, Suzanne; Crespi, Vincent; Mallouk, Thomas; Badding, John; Foley, Brian; Gopalan, Venkatraman; Dabo, Ismaila | In this work, we present a computational approach that is capable of computing the ballistic phonon mean free paths in periodic metamaterials by embedding an explicit model of phonon radiation into a continuum density of scatters, closing the gap between existing analytical models and numerical simulations. | Session 45: Heat Transport in Condensed Systems |

850 | Thermal boundary conductance of beyond graphene two-dimensional materials | Foss, Cameron; Aksamija, Zlatan | 6 (2019) 025019] we have shown that the TBC depends strongly on the overlap of available phonon modes in the long-wavelength regime and found selection criteria for choosing the best substrate for TBC. | Session 45: Heat Transport in Condensed Systems |

851 | Spatially-Resolved Phonon Hydrodynamic Flow from First Principles | Varnavides, Georgios; Jermyn, Adam; Anikeeva, Polina; Narang, Prineha | In this talk, we extend previous work and solve the phonon Boltzmann Transport Equation using both spatial and momentum resolution 2. | Session 45: Heat Transport in Condensed Systems |

852 | Microscopic thermal transport mechanisms in Tl3VSe4: lattice phonons or localized oscillators? | Xia, Yi; Pal, Koushik; He, Jiangang; Ozolins, Vidvuds; Wolverton, Christopher | Specifically, we include contributions of the three- and four-phonon scattering processes to the phonon lifetimes as well as the temperature-dependent anharmonic renormalization of phonon energies. | Session 45: Heat Transport in Condensed Systems |

853 | Violation of the Wiedemann-Franz law in graphene: plasmon contribution to the heat conductivity | Fritz, Lars | We argue that the missing heat conductivity is due to plasmons which make a sizeable contribution in the vicinity of the Dirac point. | Session 45: Heat Transport in Condensed Systems |

854 | Influence of Adsorbed Liquid Monolayer Ordering on the Kapitza Resistance at Solid/Liquid Interfaces | Kaifu, Hiroki; Troian, Sandra | In this work, we use non-equilibrium MD simulations to examine thermal transport across solid/liquid (S/L) interfaces in quiescent fluids, as quantified by the Kapitza resistance. | Session 45: Heat Transport in Condensed Systems |

855 | Coherent phonon manipulation in van der Waals Graphene-MoS2 Hetero-structure | Hu, Shiqian; Shiomi, Junichiro | Thus, in this work, using the non-equilibrium molecular dynamics simulations, we investigate the coherent phonon transport in van der Waals graphene-MoS 2 hetero-structure with different stacking order at room temperature. | Session 45: Heat Transport in Condensed Systems |

856 | Amorphous-like Thermal Conductivity in Crystalline Solids | Mukhopadhyay, Saikat; Reinecke, Thomas | Here, we predict a series of new materials which are weakly bonded systems with same constituent elements but different stoichiometry either with s 2 lone-pair electrons or high mass density. | Session 45: Heat Transport in Condensed Systems |

857 | Characterization of Phonon Dynamics and Thermal Environments in FinFET Architectures | Henderson, Morgan; Li, Kyle; Neogi, Sanghamitra | To understand the bottlenecks, we use atomistic modeling techniques to characterize the nanoscale phonon dynamics and map the thermal landscape of modern fin field-effect transistors (FinFET). | Session 45: Heat Transport in Condensed Systems |

858 | Acoustic Phonon Engineering Using Nanostructures | LANZILLOTTI KIMURA, Daniel | In this presentation, I will describe the behavior of a plethora of devices able to control acoustic phonons and the interactions with light and charge at the nanoscale [1-3]. | Session 45: Heat Transport in Condensed Systems |

859 | Complex bond distortion behaviors of anharmonic thermal carriers in van der Waals bonded molecular crystal α-RDX | Kumar, Gaurav; Chung, Peter | In this work, we examine how distortion of bonds carry heat in van der Waals bonded molecular crystal α-RDX. | Session 45: Heat Transport in Condensed Systems |

860 | Ab initio-based scanning Seebeck microscopy simulation of epitaxial graphene on 6H-SiC | Shin, Euicheol; Kim, Yong-Hyun | We conducted first-principle scanning Seebeck microscopy (SSM) simulation in order to explain heat-based SThM images. | Session 45: Heat Transport in Condensed Systems |

861 | First-principles study of enhanced thermal conductivity in ordered AlGaO3 alloys | Mu, Sai; Peelaers, Hartwin; Van de Walle, Chris | To improve the thermal properties of Ga 2O 3 devices, we propose to alloy Ga 2O 3 with Al 2O 3, forming a low-energy ordered structure at the 50% concentration [1]. | Session 45: Heat Transport in Condensed Systems |

862 | Disentangling mass effects from crystal chemistry in the thermal properties of III-V insulators | Li, Sabrina; Ritz, Ethan; Benedek, Nicole | We use first-principles density functional theory in combination with the Boltzmann transport equation to systematically explore and disentangle the effects of mass ratio and bonding and chemistry on the thermal conductivity of the entire column of cubic III-V boron compounds, from c-BN to BSb. | Session 45: Heat Transport in Condensed Systems |

863 | Precise yet Fast High-Throughput Search for Thermal Insulators | Knoop, Florian; Purcell, Thomas; Scheffler, Matthias; Carbogno, Christian | We present a systematic and numerically precise computational search for thermal insulators in material space performed with the FHI-vibes high-throughput framework [1]. | Session 45: Heat Transport in Condensed Systems |

864 | Optimization of thermal conductivity at interfaces using learning algorithms | Chaka, Anne; Lu, Zexi; Schram, Malachi | In this study, we are interested in understanding and optimize the impact of interfacial atomic defects on the thermal transport across a Cu/Si junction. | Session 45: Heat Transport in Condensed Systems |

865 | Valley filtering effect of phonons in graphene with a grain boundary | Chen, Xiaobin; Xu, Yong; Wang, Jian; Guo, Hong | In this work, we demonstrate that the control of ”valleys" is also applicable for phonons in graphene by using a grain boundary. | Session 45: Heat Transport in Condensed Systems |

866 | What can and can’t Machine Learning do for Physics? | Mehta, Pankaj | What can and can’t Machine Learning do for Physics? | Session 46: Inference, Information, and Learning in Biophysics: |

867 | Coarse scale representation of spiking neural networks: from dynamics to backpropagation through spikes | Yanguas-Gil, Angel | In this work we have explored the development of coarse scale representations of leaky integrate and fire neurons that operate at this timescale. | Session 46: Inference, Information, and Learning in Biophysics: |

868 | Towards a grammar of probabilistic models for large biological networks | Fleig, Philipp; Nemenman, Ilya | Here we present first steps of an approach to overcome this obstacle. | Session 46: Inference, Information, and Learning in Biophysics: |

869 | Different noise assumptions yield qualitatively different landscapes and transition paths in gene regulation models | Vastola, John; Holmes, William | Building on earlier work that analyzed one and two gene toy models, we present results on how noise assumptions affect landscapes and transition paths in models of the epithelial-to-mesenchymal transition (EMT) and early T cell development. | Session 46: Inference, Information, and Learning in Biophysics: |

870 | Stochastic Modelling of Dynein Motors on a One-Dimensional Lattice: Dynamics and Stationary State | Nandi, Riya; ., Priyanka | Inspired by the dynamics of dyneins, we have developed a model of an exclusion process on a one-dimensional lattice, where the motors can move in the forward direction up to four steps depending on the load attached to it. | Session 46: Inference, Information, and Learning in Biophysics: |

871 | Limits to biochemical signalling in a changing environment as an inference problem | Mora, Thierry; Nemenman, Ilya | Here, we calculate a new bound to concentration sensing of a changing concentration by mapping the problem onto a field theory through Bayesian inference, which we solve using a Gaussian approximation. | Session 46: Inference, Information, and Learning in Biophysics: |

872 | Human information processing in complex networks | Lynn, Christopher; Papadopoulos, Evangelia; Kahn, Ari; Bassett, Danielle | Here we develop an analytical framework to study the information generated by a system as perceived by a human observer. | Session 46: Inference, Information, and Learning in Biophysics: |

873 | Information tradeoffs in sensing and sampling | Holmes, Caroline; Bialek, William | We explore this tradeoff, asking about the maximum entropy of the sampling lattice that is consistent with gathering a certain amount of information from a Gaussian random signal; bits of sensory information are traded against bits of positional information. | Session 46: Inference, Information, and Learning in Biophysics: |

874 | Optical reservoir computing with tumor spheroids | Pierangeli, Davide; Palmieri, Valentina; Marcucci, Giulia; Moriconi, Chiara; Perini, Giordano; De Spirito, Marco; Papi, Massimiliano; Conti, Claudio | We demonstrate a random optical network realized by tumor spheroids. | Session 46: Inference, Information, and Learning in Biophysics: |

875 | Stochastic Force Inference | Ronceray, Pierre; Frishman, Anna | We propose a principled framework, Stochastic Force Inference, for the inverse problem of Brownian dynamics: reconstruct spatially dependent force and diffusion fields from individual trajectories. | Session 46: Inference, Information, and Learning in Biophysics: |

876 | Predicting the future from the past in visual object motion: optimal representations of mixed stochastic/deterministic trajectories | Sachdeva, Vedant; Walczak, Aleksandra; Mora, Thierry; Palmer, Stephanie | Here, we propose that the encoding scheme used by such biological systems can be predicted by the information bottleneck method. | Session 46: Inference, Information, and Learning in Biophysics: |

877 | Quantifying success and failure in simple models of large neural populations | Meshulam, Leenoy; Gauthier, Jeffrey; Brody, Carlos; Tank, David; Bialek, William | In statistical physics we routinely study models for collective behaviors that are simpler than the underlying microscopic mechanisms. | Session 46: Inference, Information, and Learning in Biophysics: |

878 | Quantifying temporal information accumulation for biochemical signaling dynamics | Tang, Ying; Adelaja, Adewunmi; Ye, Xiaofeng; Deeds, Eric; Wollman, Roy; Hoffmann, Alexander | We find that a type of stochastic process can be used to represent the signaling activities that show a high degree of cell-to-cell variability. | Session 46: Inference, Information, and Learning in Biophysics: |

879 | The strange case of Dr Jekyll and Mr Hyde: The two faces of singular models. | Wiggins, Paul | In this talk, we will explore the phenomenology of learning from two physical perspectives: First, we explore the correspondence between statistical physics and statistics and demonstrate that there is equivalence between predictive performance and heat capacity, which gives new physical insight into why learning has universal scaling as well as explaining how and why these universal rules fail in the context of singular models. | Session 46: Inference, Information, and Learning in Biophysics: |

880 | Learning dynamical information from static protein and sequencing data | Pearce, Philip; Woodhouse, Francis; Forrow, Aden; Kelly, Ashley; Kusumaatmaja, Halim; Dunkel, Jorn | Here, we introduce a flexible and robust numerical framework to infer Markovian transition networks directly from time-independent data sampled from stationary equilibrium distributions. | Session 46: Inference, Information, and Learning in Biophysics: |

881 | Associative Memory of Structured Knowledge | Steinberg, Julia; Sompolinsky, Haim | We model each knowledge structure as a set of binary relations between events and cues (cues may represent e.g., temporal order, spatial location, role in semantic structure). | Session 46: Inference, Information, and Learning in Biophysics: |

882 | Can model reduction replace expert intuition for modeling complex biological systems? | Petrie, Cody; Bjork, Dane; Transtrum, Mark | We report on a comparative study of model reduction of the Wnt signaling pathway, comparing automatic methods with expert intuition. | Session 46: Inference, Information, and Learning in Biophysics: |

883 | Limits on the suppression of molecular fluctuations and oscillation dephasing in stochastic reaction networks | Yan, Jiawei; Paulsson, Johan | Here we aim to identify general principles in stochastic reaction networks that apply regardless of parameters and the form of rate functions. | Session 46: Inference, Information, and Learning in Biophysics: |

884 | Kalman-like Self-Tuned Sensitivity in Biophysical Sensing | Husain, Kabir; Pittayakanchit, Weerapat; Pattanayak, Gopal; Rust, Michael; Murugan, Arvind | Here, we argue that living cells can navigate these conflicting demands by dynamically tuning their environmental sensitivity. | Session 46: Inference, Information, and Learning in Biophysics: |

885 | Searching for the Relevant Properties of Binary Datasets: Is your Model Truly Pairwise? | De Mulatier, Clelia; Mazza, Paolo; Marsili, Matteo | Information theory provides a quantitative method to select the best of potential explanations for data, by optimizing the balance between goodness-of-fit and simplicity. | Session 46: Inference, Information, and Learning in Biophysics: |

886 | Information efficiency of bacterial chemotaxis | Mattingly, Henry; Kamino, Keita; Zhang, Xiaowei; Machta, Benjamin; Emonet, Thierry | We show that climbing a gradient with drift speed vD requires an information rate of at least I φ→ M = 12 Dr ( vD/ v0) 2 (1- TB), where Dr is the rate of rotational diffusion, v0 is the run speed, and TB is the fraction of time the cell is tumbling. | Session 46: Inference, Information, and Learning in Biophysics: |

887 | Decision-making at a T-junction by gradient-sensing agents | Gandhi, Tanvi; Huang, Jinzi; Aubret, Antoine; Li, Desmond; Ramananarivo, Sophie; Vergassola, Massimo; Palacci, Jeremie | In our study, we investigate the navigation of inert particles in a network that has multiple junctions. | Session 46: Inference, Information, and Learning in Biophysics: |

888 | Trading bits in the readout of positional information | Bauer, Marianne; Bialek, William; Gregor, Thomas; Petkova, Mariela; Wieschaus, Eric | We show that to capture ~90% of the available information, we need more bits than intuitively biologically reasonable. | Session 46: Inference, Information, and Learning in Biophysics: |

889 | Single-Molecule Conductance and Conformational Analysis with Engineered Nano-Junctions for Nucleic Acid Sequencing | Korshoj, Lee; Afsari, Sepideh; Chatterjee, Anushree; Nagpal, Prashant | We address these issues by engineering nano-junctions for conductance measurements on conformationally constrained single nucleotides within electrostatically bound DNA molecules on a self-assembled cysteamine monolayer. | Session 46: Inference, Information, and Learning in Biophysics: |

890 | Neutron diffraction and inelastic neutron scattering in the magnetodielectric regime of Ce2O3 | Cote, Alexandra; Sethi, Astha; Kolodiazhnyi, Taras; Lynn, Jeffrey; Cooper, S. Lance; MacDougall, Greg | I will present these data in the context of existing literature, and give our conclusions about the nature of the AF ground state and spin-lattice coupling in this material. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

891 | Local polarization in oxygen-deficient LaMnO3 induced by charge localization in the Jahn-Teller distorted structure | Ricca, Chiara; Aschauer, Ulrich | Here, we show that for materials with a cooperative Jahn-Teller distortion, such as LaMnO 3 (LMO), the orbital order can also couple to the defect chemistry and induce novel material properties. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

892 | Geometrical frustration and piezoelectric response in oxide ferroics | Petkov, Valeri | We will present results from resonant high-energy x-ray diffraction experiments on exemplary sodium-potassium niobate ferroics. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

893 | Magnetic Field Dependent Local Structure of Charge-Ordered AMnO3 Perovskites | Liu, Sizhan; Abeykoon, Milinda; Tyson, Trevor | In this project, we utilize pair distribution function measurements to determine the changes in the local structure in AMnO3 perovskites when going from the charge-ordered insulating phased to the metallic phase at fixed temperature when applying an external magnetic field. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

894 | Infrared nano-spectroscopy of ferroelastic domain walls in hybrid improper ferroelectric Ca3Ti2O7 | Smith, Kevin; Nowadnick, Elizabeth; Fan, Shiyu; Khatib, Omar; Lim, Seong Joon; Gao, Bin; Harms, Nathan; Neal, Sabine; Kirkland, Justin; Martin, Michael; Won, Choong-Jae; Raschke, Markus; Cheong, Sang-Wook; Fennie, Craig; Carr, G; Bechtel, Hans; Musfeldt, Janice | In this work, we employ synchrotron-based near-field infrared nano-spectroscopy to reveal the vibrational properties of ferroelastic (90° ferroelectric) domain walls in the hybrid improper ferroelectric Ca 3Ti 2O 7. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

895 | Coupled structural distortions, domains, and control of phase competition in polar SmBaMn2O6 | Nowadnick, Elizabeth; He, Jiangang; Fennie, Craig | We use group theoretic methods and density functional theory calculations to analyze the polar crystal structure of A-site ordered SmBaMn 2O 6, which hosts a charge- and orbitally-ordered antiferromagnetic ground state. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

896 | Direct Imaging of Orbitals in Quantum Materials | Tjeng, Liu; Yavas, Hasan; Sundermann, Martin; Leedahl, Brett; Chen, Kai; Amorese, Andrea; Severing, Andrea; Gretarsson, Hlynur; Haverkort, Maurits | We will present the basic principles of s-NIXS and its experimental implementation. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

897 | Interplay of orbital selectivity and local environment in correlated materials: the case of metal-insulator transition in CaFeO3 | Pascut, Gheorghe; Coulter, Jennifer; Chandra, Premala; Rabe, Karin; Haule, Kristjan | Through the use of this method, we apply DFT+eDMFT to study the electronic-structural interplay at finite temperature, in order to describe the interplay between Mott, band and metallic-like orbitals and the local environment (characterized by the bond length and bond angle) in CaFeO 3, as it goes through the metal to insulator transition. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

898 | Atomic-scale insight into lattice and electronic modulation induced by the substitution of bismuth in iron garnet with enhanced magneto-optical effect | xu, kun; zhang, Luo; Zhang, H. W.; Zhu, Jing | In this study, Bismuth substituted lutetium iron garnet prepared by liquid epitaxial method shows large faraday rotation up to 1.64 degree/µm at 633nm at room temperature, whose structure variation and element distribution in atomic scale have been directly interpreted by using analytical scanning transmission microscopy (STEM). | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

899 | Field and Pressure Tuning the Coupling of Crystal Electric Field and Phonon Modes in Praseodymium Sesquioxide | Slimak, John; Sethi, Astha; Kolodiazhnyi, Taras; Cooper, S. Lance | To explore these results further, we present a pressure-dependent Raman scattering study of Pr2O3 aimed at tuning the coupling between electron and phonon levels to modify the low temperature phase behavior. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

900 | Deciphering Anion Order in Oxysulfide Perovskites: Origins and Implications | Hartman, Steven; Ghosh, Ayana; Mishra, Rohan; Stanek, Christopher; Uberuaga, Blas; Pilania, Ghanshyam | This talk will share insights from a first principles analysis of anion-ordered AB(O0.5S0.5)3 oxysulfide chemistries, studied in all possible anion configurations, with A=Ca,Sr,Ba and B=Ti,Zr,Hf. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

901 | Symmetry analysis of anion order, cation-vacancy order, and octahedral tilting in oxyfluoride double perovskites | Saballos, Richard; Rondinelli, James | In simple homoanionic double perovskites, the possible phase space based on octahedral tilting and cation ordering has been established and is useful in resolving known structures as well as performing computational studies to determine viable phase transitions [1] [2]. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

902 | Understanding the Appearance of Local and Long-Range Anion Order in Heteroanionic Layered Perovskites | Harada, Jaye; Rondinelli, James | We examine this issue in Ruddlesden-Popper oxyfluorides where both anion ordered and disordered structures exist, such as Sr 2FeO 3F and Sr 2ScO 3F, and fluoride preferentially occupies the apical anion site of the 2D perovskite layers. | Session 47: Local Structure and Orbital Physics in Dielectrics and Ferroics |

903 | Machine Learning and Data in Polymer Physics Research – Interpretation of Experiments, Model Development, and Enhanced Sampling | De Pablo, Juan | In the second I will present models of biological systems – DNA and chromatin – that use machine learning to integrate experimental and computational information form a wide range of sources, and explain how the resulting information can be used to address important questions in epigenetics. | Session 48: Machine Learning and Data in Polymer Physics |

904 | Neural Network Accelerated Self-Consistent Field Theory | Huang, Hejin; Gadelrab, Karim; Alexander-Katz, Alfredo | In this work, we train a neural network (NN) to predict the evolving field during SCFT free energy minimization. | Session 48: Machine Learning and Data in Polymer Physics |

905 | Neural network for phase diagrams of polymer-containing liquid mixtures | Nakamura, Issei | In this talk, we discuss our new hidden layer that is constructed through coarse-grained mean-field theory and the scaling laws in polymer physics. | Session 48: Machine Learning and Data in Polymer Physics |

906 | Predicting the glass transition behaviors of polymers via integration of molecular simulations, theory, and machine learning | Xia, Wenjie; Alesadi, Amirhadi | In this work, we develop an innovative framework by integrating cheminformatics and coarse-grained molecular dynamics (MD) simulations to predict the glass transition temperature of diverse sets of hundred polymers. | Session 48: Machine Learning and Data in Polymer Physics |

907 | Extracting molecular mechanisms of shear-thinning of liquids at high strain rates using machine learning | Jadhao, Vikram; Kadupitiya, JCS | This talk explores the use of machine learning to probe the molecular origins of this rheological transition. | Session 48: Machine Learning and Data in Polymer Physics |

908 | Hybrid machine learning/materials science modeling for semi-crystalline polymer during film fabrication process | Yang, Jian; Karjala, Teresa; Mendenhall, Jonathan; Ginzburg, Valeriy; Patel, Rajen; Hamad, Fawzi; Lugo, Elva; Valavala, Pavan | In this report, we developed a new hybrid approach to combine the power of machine learning and fundamental materials science to characterize semi-crystalline PE, develop structure-property relationship and study the effect of fabrication conditions on physical properties during blown film fabrication process and to inform the design of new polymer structures. | Session 48: Machine Learning and Data in Polymer Physics |

909 | Developing Databases for Polymer Informatics | Tchoua, Roselyne; Hong, Zhi; Audus, Debra; Patel, Shrayesh; Ward, Logan; Chard, Kyle; De Pablo, Juan; Foster, Ian | In an effort to overcome this barrier, we developed pipelines to harness the vast quantities of valuable experimental polymer data trapped in the literature. In our first effort, we developed the largest Flory-Huggins chi parameter database using crowdsourcing and found that the burden to review papers could be lessened by training a classifier to identify promising articles. | Session 48: Machine Learning and Data in Polymer Physics |

910 | Data Science and Machine Learning for polymer films and beyond | Ushizima, Daniela; Noack, Marcus; Hexemer, Alexander | As a powerful example of how machine learning (ML) algorithms can streamline discovery from experimental data, scientists at the LBNL Advanced Light Source have employed Convolutional Neural Networks (CNN) [1, 2] to enable lattice structure classification using diffraction patterns, and Gaussian process regression to construct surrogate models and error functions based on the limited experimental data. | Session 48: Machine Learning and Data in Polymer Physics |

911 | Parameter Estimation for Spatio-Temporal Models using Bayesian Optimisation and Gaussian Processes | Clarke, Nigel; Cabral, Joao; Wilkinson, Richard; Ward, Wil; Pont, Sebastian | Instead of a computationally expensive grid-based search for the minimum loss, we adopt a Bayesian optimisation approach placing a Gaussian process over the loss, representing the function as an infinite-dimensional normal distribution that can be used to estimate it over its entire input space, with quantified uncertainty. | Session 48: Machine Learning and Data in Polymer Physics |

912 | Evolutionary couplings detect side-chain interactions in protein structures | Hockenberry, Adam; Wilke, Claus | We use both simulations and empirical analyses to highlight that purely backbone-based definitions of true residue–residue contacts may underestimate the accuracy of evolutionary coupling algorithms by as much as 40% and that a commonly used reference point (Cβ atoms) underestimates the accuracy by 10–15%. | Session 48: Machine Learning and Data in Polymer Physics |

913 | Tracking Accelerated Aging of Cross-Linked Polyethylene Pipes by Applying Machine Learning Concepts to Infrared Spectra | Hiles, Melanie; D’Amico, Joseph; Morling, Benjamin; Abbasi, Fatemeh; Grossutti, Michael; Dutcher, John | Infrared (IR) microscopy combines the chemical specificity of IR spectroscopy with the high spatial resolution of light microscopy, and we have used this technique to track variations in the degree of crystallinity and additive concentration across the wall thickness of PEX pipes. | Session 48: Machine Learning and Data in Polymer Physics |

914 | Classifying Snapshots of the Doped Hubbard Model with Machine Learning | Bohrdt, Annabelle; Chiu, Christie; Ji, Geoffrey; Xu, Muqing; Greif, Daniel; Greiner, Markus; Demler, Eugene; Grusdt, Fabian; Knap, Michael | We use machine learning techniques to analyse and classify such snapshots of ultracold atoms. | Session 49: Machine Learning for Quantum Matter |

915 | AI Assisted Discovery in Quantum Gas Microscope Images | Guardado-Sanchez, Elmer; Spar, Benjamin; Carrasquilla, Juan; Scalettar, Richard; Bakr, Waseem; Khatami, Ehsan | We try this unbiased approach on images taken in the non-Fermi liquid phase of the Hubbard model around optimal doping. | Session 49: Machine Learning for Quantum Matter |

916 | Unsupervised machine learning of topological phase transitions | Rodriguez Nieva, Joaquin; Scheurer, Mathias | In this talk, I will discuss an unsupervised machine-learning approach that we propose [see Nature Physics 15, 790-795 (2019)], which is capable of “learning” topological invariants from raw, unlabeled data. | Session 49: Machine Learning for Quantum Matter |

917 | Classification of optical quantum states using machine learning | Ahmed, Shahnawaz; Sánchez Muñoz, Carlos; Nori, Franco; Frisk Kockum, Anton | To benchmark our method, we compare with a naive classifier using maximum likelihood estimation. | Session 49: Machine Learning for Quantum Matter |

918 | Unsupervised learning of quantum phase transitions using nonlinear dimension reduction methods | Lidiak, Alexander; Gong, Zhexuan | This motivates us to investigate nonlinear dimension reduction methods such as diffusion maps and autoencoders. | Session 49: Machine Learning for Quantum Matter |

919 | Machine learning the Mattis glass transformation | Lozano-Gomez, Daniel; Pereira, Darren; Gingras, Michel J | In this context, we consider classical spin models in which we introduce a so-called Mattis gauge transformation. | Session 49: Machine Learning for Quantum Matter |

920 | Augmenting machine learning algorithms with the addition of a physics based intelligence prior | Singh, Christopher; Redell, Matthew; Elhamod, Mohannad; Bu, Jie; Karpatne, Anuj; Lee, Wei-Cheng | We outline this simple mechanism to decrease the number of exposures, and enhance the predictive power with a number of examples relevant to the study of quantum phase transitions. | Session 49: Machine Learning for Quantum Matter |

921 | Adversarial machine learning for modeling the distribution of large-scale ultracold atom experiments | Casert, Corneel; Mills, Kyle; Vieijra, Tom; Ryckebusch, Jan; Tamblyn, Isaac | We present how artificial neural networks allow for the direct and targeted generation of large-scale microstates, while restricting the time-consuming simulations or measurements to a small number of particles. | Session 49: Machine Learning for Quantum Matter |

922 | Using Convolutional Neural Networks to analyze phase transitions and calculate critical exponents | Maskara, Nishad; Van Nieuwenburg, Evert; Endres, Manuel | In this work, we present an alternative framework for analyzing phase transitions by using neural networks to learn order parameters directly from data. | Session 49: Machine Learning for Quantum Matter |

923 | Unsupervised learning of topological indices | Balabanov, Oleksandr; Granath, Mats | I will present an unsupervised protocol for learning topological indices of quantum systems [1]. | Session 49: Machine Learning for Quantum Matter |

924 | Machine Learning based BCS superconductivity Predictor from Normal State Properties | Han, Fei; Andrejevic, Nina; Nguyen, Thanh; Nguyen, Quynh; Parjan, Shreya; Li, Mingda | In this study, we employed a few deep learning architectures to correlate the normal state properties to superconductivity. | Session 49: Machine Learning for Quantum Matter |

925 | Unlocking quantum critical phenomena with physics guided artificial intelligence | Singh, Christopher; Redell, Matthew; Elhamod, Mohannad; Bu, Jie; Lee, Wei-Cheng; Karpatne, Anuj | By analyzing the predictions for the total phase space, we can confidently identify the location of criticality from the evolution of the predicted wavefunctions. | Session 49: Machine Learning for Quantum Matter |

926 | Neural-Network Approach to Dissipative Quantum Many-Body Dynamics | Hartmann, Michael; Carleo, Giuseppe | Here we present an approach to the effective simulation of the dynamics of open quantum many-body systems based on machine-learning techniques. | Session 49: Machine Learning for Quantum Matter |

927 | Materials discovery through artificial intelligence | Aykol, Muratahan | In this talk, I will present new AI tools developed at TRI for end-to-end material discovery systems. | Session 49: Machine Learning for Quantum Matter |

928 | Working without data: overcoming gaps in deep learning and physics-based extrapolation | Tamblyn, Isaac | Other challenges include the lack of a standardized methodology for reporting and understanding model errors as well as the frequent requirement for large quantities of data. | Session 49: Machine Learning for Quantum Matter |

929 | Machine learning models of properties of hybrid 2D materials as potential super lubricants | Fronzi, Marco; Abu Ghazaleh, Mutaz; Isayev, Olexandr; Winkler, David; shapter, joe; Ford, Michael | We describe a time and resource-efficient machine learning approach to create a large dataset of structural properties of van der Waals layered structures. | Session 49: Machine Learning for Quantum Matter |

930 | Charge Density Prediction through 3D-CNN for Fast Convergence of Self-Consistent DFT calculation | Kurata, Iori; Shinagawa, Chikashi; Sawada, Ryohto | In this study, we propose a machine-learning algorithm to predict the charge densities of crystals using a three-dimensional convolutional neural network (3DCNN). | Session 49: Machine Learning for Quantum Matter |

931 | Data-driven studies of the magnetic anisotropy of two-dimensional magnetic materials | Xie, Yiqi; Rhone, Trevor David; Tritsaris, Georgios; Grånäs, Oscar; Kaxiras, Efthimios | Our data-driven study aims to uncover physical insights into the microscopic origins of magnetism in reduced dimensions and to demonstrate the success of a high-throughput computational approach for the targeted design of quantum materials with potential applications from sensing to data storage. | Session 49: Machine Learning for Quantum Matter |

932 | Robust cluster expansion of multicomponent systems using machine learning with structured sparsity | Leong, Zhidong; Tan, Teck Leong | We present group lasso as an efficient method for obtaining robust cluster expansions (CE) of multicomponent systems, a popular computational technique for modeling the thermodynamic properties of such systems. | Session 49: Machine Learning for Quantum Matter |

933 | Generalizing an Energy Predictor based on Wavelet Scattering for 3D Atomic Systems | Sinz, Paul; Swift, Michael; Brumwell, Xavier; Kim, Kwang Jin; Qi, Yue; Hirn, Matthew | In this work, we test the generalizability of our Li xSi energy predictor to properties that were not included in the training set, such as elastic constants and migration barriers. | Session 49: Machine Learning for Quantum Matter |

934 | Using Machine Learning Models to Predict Higher-Level Quantities from Energy Models | Malenfant-Thuot, Olivier; Cote, Michel | Machine learning methods are now used more and more as a substitute for Density Functional Theory calculations due to their low computational costs. | Session 49: Machine Learning for Quantum Matter |

935 | AI-guided engineering of nanoscale topological materials | Srinivasan, Srilok; Cherukara, Mathew; Eckstein, David; Avarca, Anthony; Sankaranarayanan, Subramanian; Darancet, Pierre | Inspired by recent progress in classifying topological phases in armchair, cove-edged and chevron graphene nanoribbons, we develop a high-throughput framework based on the computation of the Zak phase and the Z2 invariants using tight-binding and density functional theory to explore the topology of low-symmetry 1D and 2D periodic organic compounds. | Session 49: Machine Learning for Quantum Matter |

936 | Motif-based machine learning for crystalline materials | Banjade, Huta; Zhang, Shanshan; Hauri, Sandro; Vucetic, Slobodan; Yan, Qimin | In this talk, we propose a novel representation of crystalline solid-state materials (such as complex metal oxides) as graphs composed of structure motifs. | Session 49: Machine Learning for Quantum Matter |

937 | Machine learning powered kinetic energy functional finding in solid state physics | Ren, Hongbin; Dai, Xi; Wang, Lei | In this work, we use machine learning method to build a kinetic energy functional for 1D extended system, our solution combines the dimensionality reduction method with the Gauss process regression, and use a simple scaling trick to generalize the functional to 1D lattice with arbitrary lattice constant. | Session 49: Machine Learning for Quantum Matter |

938 | Frustrated magnets and fermions with Neural Network Quantum States | Choo, Kenny Jing; Mezzacapo, Antonio; Neupert, Titus; Carleo, Giuseppe | On small test molecules, we achieve energies below chemical accuracy, and frequently improves upon coupled cluster methods. | Session 49: Machine Learning for Quantum Matter |

939 | Learning the Ground State Wavefunction of Periodic Systems Using Recurrent Neural Networks | Roth, Christopher; MacDonald, Allan | Here, we present an approach for simulating periodic quantum systems using long short term memory networks (LSTMs), whose recurrent structure is able to efficiently capture invariance to discrete translations in the bulk. | Session 49: Machine Learning for Quantum Matter |

940 | Calculating Renyi Entropies with Neural Autoregressive Quantum States | Wang, Zhaoyou; Davis, Emily | We therefore propose an improved “conditional sampling” method exploiting the autoregressive structure of the network ansatz, which outperforms direct sampling in both 1D and 2D Heisenberg models. | Session 49: Machine Learning for Quantum Matter |

941 | Probabilistic Simulation of Quantum Circuits with the Transformer | Carrasquilla, Juan; Luo, Di; Perez, Felipe; Clark, Bryan; Milsted, Ashley; Volkovs, Maksims; Aolita, Mario | In this work, we present an exact probabilistic formulation of quantum dynamics through positive value-operator measurements (POVM). | Session 49: Machine Learning for Quantum Matter |

942 | Variational optimization in the AI era | Clark, Bryan; Kochkov, Dmitrii; Luo, Di | We will describe these advancements and our effort to push forward, in the age of AI, the variational approach to the quantum many body problem. | Session 49: Machine Learning for Quantum Matter |

943 | Deep neural network solution of the electronic Schrödinger equation | Hermann, Jan; Schätzle, Zeno; Noe, Frank | We demonstrate that PauliNet outperforms comparable state-of-the-art trial wave functions on atoms, small molecules, and a strongly correlated model system. | Session 49: Machine Learning for Quantum Matter |

944 | Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks | Spencer, James; Pfau, David; Matthews, Alex; Foulkes, W Matthew | Calculating analytic solutions to the Schrödinger equation is impossible except in a small number of special cases. | Session 49: Machine Learning for Quantum Matter |

945 | Towards neural network quantum states with nonabelian symmetries | Vieijra, Tom; Casert, Corneel; Nys, Jannes; De Neve, Wesley; Haegeman, Jutho; Ryckebusch, Jan; Verstraete, Frank | We demonstrate that this problem can be overcome by sampling in the basis of irreducible representations instead of spins, for which the corresponding ansatz respects the nonabelian symmetries of the system. | Session 49: Machine Learning for Quantum Matter |

946 | Designing neural networks for stationary states in open quantum many-body systems | Yoshioka, Nobuyuki; Hamazaki, Ryusuke | We propose a new variational scheme based on the neural-network quantum states to simulate the stationary states of open quantum many-body systems [1]. | Session 49: Machine Learning for Quantum Matter |

947 | Deep Learning-Enhanced Variational Monte Carlo Method for Quantum Many-Body Physics | Yang, Li; Leng, Zhaoqi; Li, Li; Patel, Ankit; Hu, Wenjun; Pu, Han | We introduce an importance sampling gradient optimization (ISGO) algorithm (arXiv:1905.10730), which significantly improves the computational speed of training DNN in VMC. | Session 49: Machine Learning for Quantum Matter |

948 | Differentiable programming tensor networks and quantum circuits | Liu, JinGuo; Wang, Lei | This talk covers a brief survey of the state of the art differential programming frameworks, and their applications to condensed matter physics and quantum computing. | Session 49: Machine Learning for Quantum Matter |

949 | Machine learning effective models from a Boltzmann perspective | Rigo, Jonas; Mitchell, Andrew | We investigate the derivation of effective models for quantum impurity type problems using machine learning methods. | Session 49: Machine Learning for Quantum Matter |

950 | Automatic design of Hamiltonians | Pakrouski, Kiryl | We formulate an optimization problem of Hamiltonian design. | Session 49: Machine Learning for Quantum Matter |

951 | Direct and Reverse Structure-Electronic Property Relationship Prediction with Deep Learning and Bayesian Optimization | Pimachev, Artem; Neogi, Sanghamitra | We propose a reverse approach based on Bayesian optimization to predict the structure from measured system’s properties of interest. | Session 49: Machine Learning for Quantum Matter |

952 | Machine Learning of Single-Atom Defects in 2D Transition Metal Dichalcogenides with Sub-Picometer Precision | Khan, Abid; Clark, Bryan; Lee, Chia-Hao; Luo, Di; Shi, Chuqiao; Kang, Sangmin; Zhu, Wenjuan; Huang, Pinshane | By employing deep learning techniques, we quickly identify and classify various defect species, including metal substitutions, chalcogen vacancies, and chalcogen substitutions. | Session 49: Machine Learning for Quantum Matter |

953 | Dictionary Learning in Fourier Transform Scanning Tunneling Spectroscopy | Wieteska, Jedrzej; Lau, Yenson; Hanaguri, Tetsuo; Wright, John; Eremin, Ilya; Pasupathy, Abhay | We have developed a new algorithm based on nonconvex optimization, applicable to any microscopy modality, that directly uncovers the fundamental motifs present in a real-space image. | Session 49: Machine Learning for Quantum Matter |

954 | Machine Learning Tool for Crystal Structure Predictions | Stanev, Valentin; Liang, Haotong; Kusne, Aaron; Takeuchi, Ichiro | In this talk I will present an alternative approach that utilizes machine learning for crystal structure predictions. | Session 49: Machine Learning for Quantum Matter |

955 | Transferable and interpretable machine learning model for four-dimensional scanning transmission electron microscopy data | Matty, Michael; Cao, Michael; Chen, Zhen; Li, Li; Muller, David | We benchmark against conventional approaches using quantitative metrics for resolution and contrast. | Session 49: Machine Learning for Quantum Matter |

956 | Tight-binding deep learning approach to band structures calculations | Sapper, Florian; Peano, Vittorio; Marquardt, Florian | In this talk we present a numerical method for band structure calculations that is based on deep neural networks (NNs). | Session 49: Machine Learning for Quantum Matter |

957 | Learning the onset of frictional motion | Bar-Sinai, Yohai | I will show that, in a well-controlled laboratory setup with detailed interfacial measurements, relatively simple linear models can explain much of the observed variance, indicating that a significant portion of the uncertainty is non-stochastic and is encoded in the frictional interface. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

958 | Detecting Depinning and Nonequilibrium Transitions with Unsupervised Machine Learning | McDermott, Danielle; Reichhardt, Cynthia; Reichhardt, Charles | Using numerical simulations of a model disk system, we demonstrate that a machine learning generated order parameter can detect depinning transitions and different dynamic flow phases in systems driven far from equilibrium. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

959 | Machine Learning and Benchtop Experiments | Rubinstein, Shmuel | In this talk, I will address our approach to these questions, sharing our attempts to leverage lab models of complex systems for this study. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

960 | Supervised Autoencoder for Inverse Kirigami Design | Hanakata, Paul; Cubuk, Ekin; Campbell, David; Park, Harold | Recently, machine learning (ML) methods have shown successes in predicting mechanical properties of composite materials as a forward solver. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

961 | Softness Correlations in Low-Temperature Supercooled Liquids | Chacko, Rahul; Landes, François; Biroli, Giulio; Dauchot, Olivier; Liu, Andrea; Reichman, David | This can be quantified using a machine learning approach, yielding a linear model mapping local structure to "softness", a quantity that predicts the propensity of a particle to rearrange [3]. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

962 | Data-driven inference of thermodynamic properties from non-equilibrium stochastic fluctuations | Jung, Yoon; Li, Junang; Fakhri, Nikta | Here, we present a data-driven approach for inferring system properties based on scattering transforms. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

963 | Inverse learning of material physics through in-situ image data and continuum modeling | Zhao, Hongbo; Storey, Brian; Braatz, Richard; Bazant, Martin | Using a framework of PDE-constrained optimization, we demonstrate that multiple constitutive relations can be extracted simultaneously from a small set of images of pattern formation. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

964 | Using Machine Learning to analyze Defect Annihilation Dynamics in Smectic C films | Glaser, Matthew; Minor, Eric; Howard, Stian; Green, Adam; Park, Cheol; Clark, Noel | We demonstrate a method for training a convolutional neural network with simulated images for usage in the study of topological defect annihilation in freely-suspended SmC liquid crystal films. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

965 | Experimental Realization of Reservoir Computing with Wave Chaotic Systems | Ma, Shukai; Antonsen, Thomas; Ott, Edward; Chandra, Sarthak; Anlage, Steven | We propose unique techniques to create virtual RC nodes by both frequency stirring and spatial perturbation. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

966 | Chaotic source separation solved by a tank of water through invertible generalized synchronization | Lu, Zhixin; Kim, Jason; Bassett, Danielle | From the perspective of dynamical systems, we propose a supervised learning framework that can solve this problem through an intermediate dynamical system. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

967 | The Dependence of Reservoir Computing on System Parameters | Pecora, Louis; Carroll, Thomas | We examined several aspects of RC using fitting and prediction of signals as a benchmark. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

968 | Reduced network extremal ensemble learning (RenEEL) scheme for community detection in complex networks | Bassler, Kevin; Guo, Jiahao; Singh, Pramesh | We introduce an ensemble learning scheme for community detection in complex networks. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

969 | Visualizing statistical models in Minkowski space: an analytical coordinate embedding | Teoh, Han Kheng; Quinn, Katherine; Clement, Colin; Kent-Dobias, Jaron; Xu, Qingyang; Sethna, James | Dimensionality reduction techniques are often used to provide a lower dimensional description of high dimensional data. | Session 50: Machine Learning in Nonlinear Physics and Mechanics |

970 | Self-learning projective quantum Monte Carlo simulations guided by restricted Boltzmann machines | Pilati, Sebastiano; Inack, Estelle; Pieri, Pierbiagio | In this work, we present a novel method that uses unsupervised machine learning techniques to combine the two steps above. We present extensive benchmarks that demonstrate the efficiency of our self-learning method. | Session 51: Machine learning for quantum matter |

971 | Self-learning Hybrid Monte Carlo method for first-principles molecular simulations | Nagai, Yuki; Okumura, Masahiko; Kobayashi, Keita; Shiga, Motoyuki | We propose a novel approach called Self-Learning Hybrid Monte Carlo (SLHMC)[1] which is a general method to make use of machine learning potentials to accelerate the statistical sampling of first-principles density-functional-theory (DFT) simulations. | Session 51: Machine learning for quantum matter |

972 | On-the-fly machine learning algorithm for accelerating Monte Carlo sampling: Application to the stochastic analytical continuation | Yoon, Hongkee; Han, Myung Joon | We present a new Monte Carlo method whose sampling is assisted by modern machine learning (ML) technique. | Session 51: Machine learning for quantum matter |

973 | Automatic Differentiable Monte Carlo: Theory | Zhang, Shixin; Wan, Zhou-Quan; Yao, Hong | Here we propose a general theory framework with detach function techniques enabling infinite order automatic differentiation on Monte Carlo expectations with unnormalized probability distributions. | Session 51: Machine learning for quantum matter |

974 | Automatic Differentiable Monte Carlo: Applications | Wan, Zhouquan; Zhang, Shixin; Yao, Hong | By introducing automatic differentiable Monte Carlo (ADMC), we can leverage state-of-the-art machine learning frameworks and techniques to traditional Monte Carlo approaches in statistics and physics by simply implementing relevant Monte Carlo algorithms on computation graphs. | Session 51: Machine learning for quantum matter |

975 | Optimal Real-Space Renormalization-Group Transformations with Artificial Neural Networks | Chung, Jui-Hui; Kao, Ying-Jer | We introduce a general method for optimizing real-space renormalization-group transformations to study the critical properties of a classical system.The scheme is based on minimizing the Kullback-Leibler divergence between the distribution of the system and the normalizing factor of the transformation parametrized by a restricted Boltzmann machine. | Session 51: Machine learning for quantum matter |

976 | Machine-learning-accelerated predictions of optical properties of condensed systems based on many-body perturbation theory | Dong, Sijia; Govoni, Marco; Galli, Giulia | We present an approach to improve the efficiency of first principles calculations of absorption spectra of complex materials at finite temperature, based on the solution of the Bethe-Salpeter equation (BSE) [1]. | Session 51: Machine learning for quantum matter |

977 | Machine Learned Spectral Functions for the Quantum Impurity Problem | Sturm, Erica; Carbone, Matthew; Lu, Deyu; Weichselbaum, Andreas; Konik, Robert | This work leverages a feed-forward neural network (NN) to predict the spectral functions of the single impurity Anderson model (SIAM) as a function of five physical parameters including the Coulomb interaction U, hybridization constant Γ, impurity energy ε d, magnetic field B, and temperature T. | Session 51: Machine learning for quantum matter |

978 | Finding New Mixing Strategies for Self Consistent Field Procedures Using Reinforcement Learning | Abarbanel, Daniel; Guo, Hong | We present a new method to discover mixing strategies by applying a reinforcement learning algorithm (RLA). | Session 51: Machine learning for quantum matter |

979 | Machine learning spin dynamics in the double-exchange systems | Zhang, Puhan; Saha, Preetha; Chern, Gia-Wei | Here we propose a machine learning (ML) technique that can solve the dynamics of the DE model in linear time complexity. | Session 51: Machine learning for quantum matter |

980 | Machine learning of high-throughput DFT electron densities | Hung, Linda; Schweigert, Daniel; Bhargava, Arjun; Gopal, Chirranjeevi | In this talk, we demonstrate how electron density datasets from these databases can be used to train machine learning models that complement and enhance the capabilities of DFT. | Session 51: Machine learning for quantum matter |

981 | Machine learning as a solution to the electronic structure problem | Gonzalez del Rio, Beatriz; Ramprasad, Ramamurthy | A promising development in recent years is the use of machine learning (ML) methodologies to train surrogate models with DFT data to predict quantum-accurate results for larger systems. | Session 51: Machine learning for quantum matter |

982 | Machine learning spectral indicators of topology | Andrejevic, Nina; Andrejevic, Jovana; Rycroft, Christopher; Li, Mingda | Here, we study the effectiveness of XAS as a predictor of topology using machine learning methods to disentangle key structural information from the complex spectral features. | Session 51: Machine learning for quantum matter |

983 | Nicholas Metropolis Award Talk: Enhancing Quantum Simulators with Neural Networks | Torlai, Giacomo | I will present results for a cold Rydberg-atom quantum simulator and quantum chemistry calculations on a superconducting quantum hardware. | Session 51: Machine learning for quantum matter |

984 | Topological codes revisited: Hamiltonian learning and topological phase transitions | Greplova, Eliska; Valenti, Agnes; Van Nieuwenburg, Evert; Boschung, Gregor; Schäfer, Frank; Loerch, Niels; Huber, Sebastian | We introduce a neural net based approach to this challenge. | Session 51: Machine learning for quantum matter |

985 | Real time evolution with neural network quantum states | Lopez Gutierrez, Irene; Mendl, Christian | In this work, we propose the use of standard machine learning optimization techniques, combined with a modified backpropagation for a neural network with complex parameters, to tackle the time evolution of an example system: the Ising model in 1 and 2-D. | Session 51: Machine learning for quantum matter |

986 | Hunting for Hamiltonians with a General-Purpose Symmetry-to-Hamiltonian Approach | Chertkov, Eli; Villalonga, Benjamin; Clark, Bryan | In this talk, we will introduce the SHC method and discuss the topological Hamiltonians that we find. | Session 51: Machine learning for quantum matter |

987 | Studying inhomogeneous quantum many-body problems using neural networks | Blania, Alexander; Van Nieuwenburg, Evert; Marquardt, Florian | We show how convolutional neural networks can be employed to learn the mapping from arbitrary potential landscapes to observables in quantum many-body systems. | Session 51: Machine learning for quantum matter |

988 | Calculating Wannier functions via basis pursuit using a machine learned dictionary | Magnetta, Bradley; Ozolins, Vidvuds | In this work we provide a modern method for calculating Wannier functions via projection by incorporating basis pursuit into the quantum variational method to automatically generate a set of localized functions needed to enforce localization while obtaining the ground state. | Session 51: Machine learning for quantum matter |

989 | Classical Quantum Optimization with Neural Network Quantum States | Gomes, Joseph | Here, we demonstrate the utility of the variational representation of quantum states based on artificial neural networks for performing quantum optimization. | Session 51: Machine learning for quantum matter |

990 | Solving frustrated quantum many-particle models with convolutional neural networks | Liang, Xiao | In this paper, we design a brand new convolutional neural network (CNN) to solve such quantum many-particle problems. | Session 51: Machine learning for quantum matter |

991 | Quantum dynamics in driven spin systems with neural-network quantum states | Hofmann, Damian; Carleo, Giuseppe; Rubio, Angel; Sentef, Michael | In this talk, we study magnetic excitations in a driven two-dimensional Heisenberg antiferromagnet. | Session 51: Machine learning for quantum matter |

992 | Study of phi-4 theories with deep learning methods | Lai, Zhong Yuan; Meirinhos, Francisco; Li, Xiaopeng | In this talk I will present our recent work combining field theoretical and deep learning methods to systematically account for non-perturbative aspects. | Session 51: Machine learning for quantum matter |

993 | Unsupervised machine learning for accelerating discoveries from temperature dependent X-ray data | Venderley, Jordan; Matty, Michael; Kishore, Varsha; Pleiss, Geoff; Weinberger, Kilian; Kim, Eun-Ah | Here, we present a novel unsupervised machine learning approach for accelerating the analysis of temperature dependent single crystal X-ray diffraction data. | Session 51: Machine learning for quantum matter |

994 | Machine learning effective models for quantum systems | Mitchell, Andrew; Rigo, Jonas | Using information theoretic techniques, we propose a model machine learning approach that optimizes an effective model based on an estimation of its partition function. | Session 51: Machine learning for quantum matter |