System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations

[Image: see text] For fast density functional calculations, a suitable basis that can accurately represent the orbitals within a reasonable number of dimensions is essential. Here, we propose a new type of basis constructed from Tucker decomposition of a finite-difference (FD) Hamiltonian matrix, wh...

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Detalles Bibliográficos
Autores principales: Woo, Jeheon, Kim, Woo Youn, Choi, Sunghwan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9098162/
https://www.ncbi.nlm.nih.gov/pubmed/35437014
http://dx.doi.org/10.1021/acs.jctc.1c01263

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9098162/
https://www.ncbi.nlm.nih.gov/pubmed/35437014
http://dx.doi.org/10.1021/acs.jctc.1c01263

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