A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics
Chemical Physics
2023-07-13 v1 Soft Condensed Matter
Abstract
This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Born-Oppenheimer Molecular Dynamics simulations. The method shows excellent results on four large molecular systems, ranging from 21 to 94 atoms simulated with Kohn-Sham density functional theory surrounded with a classical environment with 6k to 16k atoms. Namely, it clearly reduces the number of self-consistent field iterations, while keeping a similar energy drift as in the extended Lagrangian Born-Oppenheimer method.
Keywords
Cite
@article{arxiv.2307.05653,
title = {A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics},
author = {Federica Pes and Ètienne Polack and Patrizia Mazzeo and Geneviève Dusson and Benjamin Stamm and Filippo Lipparini},
journal= {arXiv preprint arXiv:2307.05653},
year = {2023}
}