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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |