2 papers
cond-mat.mtrl-sci2024
Stochastic density functional theory combined with Langevin dynamics for warm dense matter
Rebecca Efrat Hadad, Argha Roy, Eran Rabani +2
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specific…
physics.chem-ph2017
Minimally-corrected partial atomic charges for non-covalent electrostatic interactions
Rebecca Efrat Hadad, Roi Baer
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the…