Monday, March 6, 2023
11:30AM - 12:06PM
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B17.00001: New results from semiclassics: chemical accuracy in orbital-free DFT
Invited Speaker:
Kieron Burke
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Monday, March 6, 2023
12:06PM - 12:18PM
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B17.00002: Effect of Electron-electron Cusp Condition on the Exchange-Correlation (XC) Hole Studied with Hooke's atoms
Lin Hou, Tom J Irons, James W Furness, Andrew M Teale, Jianwei Sun
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Monday, March 6, 2023
12:18PM - 12:30PM
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B17.00003: Testing orbital-free models of the kinetic energy density in semiconductors
Akinfolarin V Akinola, Antonio C Cancio, Brielle Shope
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Monday, March 6, 2023
12:30PM - 12:42PM
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B17.00004: Efficient Implementation of Machine Learning-Based Nonlocal Functionals for Molecules and Solids
Kyle Bystrom, Boris Kozinsky
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Monday, March 6, 2023
12:42PM - 12:54PM
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B17.00005: Optimization of kinetic energy functionals for orbital-free exchange-correlation meta-GGAs.
Antonio C Cancio, Bishal Thapa
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Monday, March 6, 2023
12:54PM - 1:30PM
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B17.00006: Density Functional Theory of molecular fragments: Strongly-correlated electrons in weakly-interacting fragments
Invited Speaker:
Adam Wasserman
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Monday, March 6, 2023
1:30PM - 1:42PM
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B17.00007: Analysis of the Large Z Exchange Expansion of Atoms and Ions Beyond the Leading Order
JEREMY J REDD, Antonio C Cancio, Kieron Burke, Nathan Argaman
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Monday, March 6, 2023
1:42PM - 1:54PM
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B17.00008: Deorbitalization of two-indicator-function meta-GGA exchange-correlation functionals
Hector I Francisco Rodriguez, Samuel B Trickey, Antonio C Cancio
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Monday, March 6, 2023
1:54PM - 2:06PM
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B17.00009: Smoothing techniques to tame Laplacian-dependent exchange-correlation functionals
Samuel B Trickey, Tun Sheng Tan, Antonio C Cancio
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Monday, March 6, 2023
2:06PM - 2:18PM
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B17.00010: Reassessing the role of exact conditions in density functional theory
Ryan D Pederson, Kieron Burke
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Monday, March 6, 2023
2:18PM - 2:30PM
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B17.00011: Physics Informed Neural Nets for Prediction of KS Potentials
Vincent Martinetto, Attila Cangi, Aurora Pribram-Jones
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