GPU-Accelerated Semi-Empirical Born Oppenheimer Molecular Dynamics using PyTorch
Zhou, Guoqing, Nebgen, Ben, Lubbers, Nicholas, Malone, Walter Frances, Niklasson, Anders M. N., Tretiak, SergeiJournal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.0c00243
Date:
July, 2020
File:
PDF, 5.02 MB
2020