Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics

[Image: see text] Born–Oppenheimer molecular dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory BOMD calculation is the solution to the Kohn–Sham (KS) equations that requires an iterative procedure that starts from a guess for the density matrix...

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Detalles Bibliográficos
Autores principales: Polack, Étienne, Dusson, Geneviève, Stamm, Benjamin, Lipparini, Filippo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582259/
https://www.ncbi.nlm.nih.gov/pubmed/34623810
http://dx.doi.org/10.1021/acs.jctc.1c00751

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582259/
https://www.ncbi.nlm.nih.gov/pubmed/34623810
http://dx.doi.org/10.1021/acs.jctc.1c00751

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