729 citations · 1.3k across the 19 of their papers we have counts for
3 papers · 1 filter
Efficient prediction of 3D electron densities using machine learning
Mihail Bogojeski, Felix Brockherde, Leslie Vogt-Maranto +4
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across diffe…
By-passing the Kohn-Sham equations with machine learning
Felix Brockherde, Leslie Vogt, Li Li +3
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, r…
Stochastic resonance-free multiple time-step algorithm for molecular dynamics with very large time steps
Ben Leimkuhler, Daniel T. Margul, Mark E. Tuckerman
Molecular dynamics is one of the most commonly used approaches for studying the dynamics and statistical distributions of many physical, chemical, and biological systems using atom…