most citedKohn-Sham accuracy from orbital-free density functional theory via -machine learning

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physics.comp-ph2024

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy

Shashikant Kumar, John E. Pask, Phanish Suryanarayana

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model b…

physics.comp-ph2024

On-the-fly machine learned force fields for the study of warm dense matter: application to diffusion and viscosity of CH

Shashikant Kumar, Xin Jing, John E. Pask +1

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme bas…