A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics

[Image: see text] This Letter introduces the so-called Quasi Time-Reversible scheme based on Grassmann extrapolation (QTR G-Ext) of density matrices for an accurate calculation of initial guesses in Born–Oppenheimer Molecular Dynamics (BOMD) simulations. The method shows excellent results on four la...

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Detalles Bibliográficos
Autores principales: Pes, Federica, Polack, Étienne, Mazzeo, Patrizia, Dusson, Geneviève, Stamm, Benjamin, Lipparini, Filippo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10626629/
https://www.ncbi.nlm.nih.gov/pubmed/37879072
http://dx.doi.org/10.1021/acs.jpclett.3c02098

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