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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |