2023/07/11 by Pes, Federica, Polack, Ètienne, Mazzeo, Patrizia +3 · 1 citation
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft)
paper · doi:10.48550/arxiv.2307.05653
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.