A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics - Inria - Institut national de recherche en sciences et technologies du numérique Access content directly
Journal Articles Journal of Physical Chemistry Letters Year : 2023

A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics

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.

Dates and versions

hal-04161077 , version 1 (13-07-2023)

Identifiers

Cite

Federica Pes, Étienne Polack, Patrizia Mazzeo, Geneviève Dusson, Benjamin Stamm, et al.. A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics. Journal of Physical Chemistry Letters, 2023, 14 (43), pp.9720-9726. ⟨10.1021/acs.jpclett.3c02098⟩. ⟨hal-04161077⟩
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