Tuesday, March 5, 2024
3:00PM - 3:36PM
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K59.00001: Extensive benchmarking of DFT + ab initio U calculations for predicting band gaps and optical properties
Invited Speaker:
Ismaila Dabo
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Tuesday, March 5, 2024
3:36PM - 3:48PM
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K59.00002: Nonhomogeneous ultrafast dynamics of anti- and ferromagnetic transient metallic states formation in pulse-excited monoclinic vanadium sesquioxide
Volodymyr Turkowski, Jia Shi, Talat S Rahman
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Tuesday, March 5, 2024
3:48PM - 4:00PM
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K59.00003: Photogalvanic effect in multiferroic breathing Kagome lattice
Haonan Wang, Li Yang
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Tuesday, March 5, 2024
4:00PM - 4:12PM
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K59.00004: Unraveling Optical Pico-polarization of Zinc-Blend Materials
Sathwik Bharadwaj, Zubin Jacob
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Tuesday, March 5, 2024
4:12PM - 4:24PM
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K59.00005: Predicting the color polymorphism of ROY using optimally-tuned screened range-separated hybrid functionals
Michal Hartstein, Guy Ohad, Leeor Kronik
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Tuesday, March 5, 2024
4:24PM - 4:36PM
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K59.00006: Ab Initio Design Principles for Excited-State Desorption in Heterogeneous Catalysis
Aaron R Altman, Felipe H da Jornada
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Tuesday, March 5, 2024
4:36PM - 4:48PM
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K59.00007: Using ground-state and excited-state DFT to decipher 3d dopant defects in GaN
Peter A Schultz, Jesse J Lutz
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Tuesday, March 5, 2024
4:48PM - 5:00PM
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K59.00008: Many-body effects on the ground-state properties of monolayer 1T' WTe2
Jinyuan Wu, BOWEN HOU, Diana Y Qiu
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Tuesday, March 5, 2024
5:00PM - 5:12PM
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K59.00009: Band structure and excitonic properties of monolayer WSe2 in an all-electron QSGW^ approach
Niloufar Dadkhah, Walter R L Lambrecht
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Tuesday, March 5, 2024
5:12PM - 5:24PM
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K59.00010: Probabilistic forecast of nonlinear dynamical systems with uncertainty quantification
Yizi Lin, Mengyang Gu, Diana Y Qiu, Victor Chang Lee
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Tuesday, March 5, 2024
5:24PM - 5:36PM
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K59.00011: Breaking barriers: A machine learning approach to efficiently explore the free energy surface of protein-surface systems
Varun Gopal, Sapna Sarupria, Salman bin Kashif
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Tuesday, March 5, 2024
5:36PM - 5:48PM
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K59.00012: A Novel Machine Learning Framework for More Accurate Coarse Grained Free Energy Models
Blake R Duschatko, Xiang Fu, Cameron J Owen, Yu Xie, Albert Musaelian, Tommi S Jaakkola, Boris Kozinsky
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Tuesday, March 5, 2024
5:48PM - 6:00PM
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K59.00013: Bayesian and Equivariant Force Fields for the Description of Metals in their Bulk, Surface, and Nano-Scale Forms
Cameron J Owen, Anders Johansson, Yu Xie, Boris Kozinsky
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