8 citations · 11 across the 3 of their papers we have counts for
4 papers
Basis Functions for Time-Dependent Kohn-Sham Inversion
Paul M. Zimmerman, Joshua Kammeraad, Duy-Khoi Dang +1
Floquet theory provides insight into the inversion of time-dependent Kohn-Sham density functional theory. Specifically, mathematical derivations show that the fundamental frequenci…
Numerical Integration of Slater Basis Functions Over Prolate Spheroidal Grids
Alexander Stark, Nathan Meier, Jeffrey Hatch +3
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the…
Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
Vaibhav Khanna, Bikash Kanungo, Jeffrey Hatch +2
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The ref…
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search
Tarun Gogineni, Ziping Xu, Exequiel Punzalan +4
Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting s…