collaborators

1 paper

physics.comp-ph2023

Semi-Empirical Shadow Molecular Dynamics: A PyTorch implementation

Maksim Kulichenko, Kipton Barros, Nicholas Lubbers +5

Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based softwar…