Thursday, March 17, 2022
11:30AM - 12:06PM
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T46.00001: Exact-factorization-based methods for coupled electrons, ions, and photons.
Invited Speaker:
Neepa T Maitra
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Thursday, March 17, 2022
12:06PM - 12:18PM
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T46.00002: A novel Transition-Based Constrained DFT (TCDFT) for the Robust and Reliable Treatment of Pure and Mixed Excitations in Molecular Systems.
Martina Stella, Laura E Ratcliff, Luigi Genovese, Kritam Thapa
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Thursday, March 17, 2022
12:18PM - 12:30PM
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T46.00003: Cumulative Surface Hopping: Faster and More Reproducible
Colin Schiltz, Shane M Parker
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Thursday, March 17, 2022
12:30PM - 12:42PM
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T46.00004: Fast all-electron real-time TDDFT calculations for electronic stopping power
Xixi Qi, Ivan Maliyov, Jean-Paul Crocombette, Fabien Bruneval
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Thursday, March 17, 2022
12:42PM - 12:54PM
Withdrawn
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T46.00005: On stationary solutions for the electronic stopping of projectiles in solids
Marjan Famili, Emilio Artacho, Jessica Halliday
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Thursday, March 17, 2022
12:54PM - 1:06PM
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T46.00006: First-Principles Methods for Simulating Inelastic Scattering of High Energy Electron Beams by Materials
David B Lingerfelt, Jacek Jakowski, Panchapakesan Ganesh, Bobby G Sumpter
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Thursday, March 17, 2022
1:06PM - 1:18PM
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T46.00007: Non-Linear Dynamics of Plasmon Excitation at Metal-Semiconductor Interfaces from First Principles Theory
John L Bost
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Thursday, March 17, 2022
1:18PM - 1:30PM
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T46.00008: Analytical nonadiabatic exchange-correlation potentials for nonequilibrium studies of strongly correlated materials
Volodymyr Turkowski, Talat S Rahman
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Thursday, March 17, 2022
1:30PM - 1:42PM
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T46.00009: First-principles study of shift current mechanism in low-dimensional inversion-broken systems
Bumseop Kim, Jeongwoo Kim, Noejung Park
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Thursday, March 17, 2022
1:42PM - 1:54PM
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T46.00010: Real time electron emission dynamics of graphene under proton irradiation
Yifan Yao, Andre Schleife
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Thursday, March 17, 2022
1:54PM - 2:06PM
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T46.00011: First-principles studies of point defects in semiconductors using time-dependent density functional theory
Yu Jin, Marco Govoni, Giulia Galli
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Thursday, March 17, 2022
2:06PM - 2:18PM
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T46.00012: First-Principles Demonstration of Nonadiabatic Thouless Pumping of Electrons in a Molecular System
Ruiyi Zhou, Dillon C Yost, Yosuke Kanai
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Thursday, March 17, 2022
2:18PM - 2:30PM
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T46.00013: Low-energy electron projectiles in water: Linear vs non-linear energy loss
Natalia E Koval, Fabiana Da Pieve, Bin Gu, Jorge Kohanoff, Emilio Artacho
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