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Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
Construction of the exact exchange matrix, K, is typically the rate-determining step in hybrid density functional theory, and therefore, new approaches with increased efficiency are highly desirable. We present a framework with potential for greatly improved efficiency by computing a compressed exch...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4506295/ https://ncbi.nlm.nih.gov/pubmed/26178096 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4923369 |
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