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Auxiliary basis expansions for large-scale electronic structure calculations
One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in terms of two- and three-center integrals, usually by using the variationally optimum Coulomb metric to determine the expansion coefficients. Howe...
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| Autores principales: | , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
National Academy of Sciences
2005
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1100752/ https://ncbi.nlm.nih.gov/pubmed/15845767 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0408475102 |
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