Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis Sets

[Image: see text] We develop a formalism for calculating forces on the nuclei within the linear-scaling stochastic density functional theory (sDFT) in a nonorthogonal atom-centered basis set representation (Fabian et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci.2019, 9, e1412, 10.1002/wcms.1412) an...

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Detalles Bibliográficos
Autores principales: Shpiro, Ben, Fabian, Marcel David, Rabani, Eran, Baer, Roi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908760/
https://www.ncbi.nlm.nih.gov/pubmed/35099187
http://dx.doi.org/10.1021/acs.jctc.1c00794

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