Tuesday, March 15, 2022
8:00AM - 8:12AM
|
|
F47.00001: Quantifying uncertainty in DFT energy corrections
Amanda X Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin Persson
|
Tuesday, March 15, 2022
8:12AM - 8:24AM
|
|
F47.00002: Generalized Gibbs' Phase Rule
Wenhao Sun
|
Tuesday, March 15, 2022
8:24AM - 8:36AM
|
|
F47.00003: Extracting effective spin-orbit coupling from first principles calculations via the Wannier representation
Jinwoong Kim, David Vanderbilt
|
Tuesday, March 15, 2022
8:36AM - 8:48AM
|
|
F47.00004: Phonon anharmonicity via harmonic ensemble lattice dynamics (HELD)
Jorge A Munoz
|
Tuesday, March 15, 2022
8:48AM - 9:24AM
|
|
F47.00005: Ab initio structure prediction accelerated with machine learning interatomic potentials
Invited Speaker:
Aleksey Kolmogorov
|
Tuesday, March 15, 2022
9:24AM - 9:36AM
|
|
F47.00006: Useful Machine-Learned Interatomic Potentials
Gus L Hart
|
Tuesday, March 15, 2022
9:36AM - 9:48AM
|
|
F47.00007: Development of neural network interatomic potentials for accelerated prediction of stable compounds
Saba Kharabadze, Aidan Thorn, Ernesto D Sandoval, Samad Hajinazar, Aleksey Kolmogorov
|
Tuesday, March 15, 2022
9:48AM - 10:00AM
|
|
F47.00008: First-principles modeling and machine learning of the Gibbs free energy of the Fe-C system in a magnetic field
Ming Li, Stephen R Xie, Ajinkya C Hire, Richard G Hennig, Luke Wirth, Dallas Trinkle
|
Tuesday, March 15, 2022
10:00AM - 10:12AM
|
|
F47.00009: ColabFit: Collaborative Development of Data-Driven Interatomic Potentials
Joshua Vita
|
Tuesday, March 15, 2022
10:12AM - 10:24AM
|
|
F47.00010: Pressure-dependent layer-by-layer oxidation of ZrS2(001) surface
Liqiu Yang, Subodh C Tiwari, Seong S Jo, Sungwook Hong, Ankit Mishra, Aravind Krishnamoorthy, Rajiv K Kalia, Aiichiro Nakano, Rafael Jaramillo, Priya Vashishta
|
Tuesday, March 15, 2022
10:24AM - 10:36AM
|
|
F47.00011: Three-body tight-binding for the periodic table
Kevin F Garrity, Kamal Choudhary
|
