Tuesday, March 15, 2022
11:30AM - 12:06PM
|
|
G01.00001: Spin-Free Formalism of Spin-Density Functional Theory
Invited Speaker:
Mel Levy
|
Tuesday, March 15, 2022
12:06PM - 12:18PM
|
|
G01.00002: Title: Development of self-consistent pseudopotentials and PAW datasets for meta-GGA exchange-correlation functionals
Natalie W Holzwarth, Marc Torrent, Michel Cote
|
Tuesday, March 15, 2022
12:18PM - 12:30PM
|
|
G01.00003: Tuning strong correlation and charge transfer competition using fractional nuclear charge: emergence of exotic metal-insulator transitions in a 1D hydrogen-like chain
Jianwei Sun, James W Furness, Ruiqi Zhang
|
Tuesday, March 15, 2022
12:30PM - 12:42PM
|
|
G01.00004: The exchange-correlation (XC) hole of the hydrogen molecule with fractional nuclear charge
Lin Hou, Tom Irons, Andrew Teale, James W Furness, Jianwei Sun
|
Tuesday, March 15, 2022
12:42PM - 12:54PM
|
|
G01.00005: Comparisons of density-functional average-atom models and measures of the mean ionization state
Timothy J Callow, Nathan E Rahat, Eli Kraisler, Attila Cangi
|
Tuesday, March 15, 2022
12:54PM - 1:06PM
|
|
G01.00006: Generalizable machine-learned density functionals using a spin-adapted Kohn-Sham regularizer
Ryan D Pederson, Bhupalee Kalita, Li Li, Kieron Burke
|
Tuesday, March 15, 2022
1:06PM - 1:18PM
|
|
G01.00007: Kohn-Sham regularizer in the bond-dissociation limit
Bhupalee Kalita, Ryan D Pederson, Li Li, Kieron Burke
|
Tuesday, March 15, 2022
1:18PM - 1:30PM
|
|
G01.00008: Size transferability of machine-learning based density functional theory surrogates
Lenz Fiedler, Gabriel A Popoola, Normand A Modine, Aidan P Thompson, Attila Cangi
|
Tuesday, March 15, 2022
1:30PM - 1:42PM
|
|
G01.00009: Analysis of the Large Z Exchange Expansion of Neutral Atoms Beyond the Leading Order
Jeremy J Redd, Antonio C Cancio, Kieron Burke, Nathan Argaman
|
Tuesday, March 15, 2022
1:42PM - 1:54PM
|
|
G01.00010: GEO: How to quantify and understand errors in geometries
Kieron Burke, Stefan Vuckovic
|
