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Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method
Becke’s B05 method of describing nondynamic electron correlation in Density Functional Theory is implemented self-consistently with computational efficiency. Important modifications of the method are proposed in order to make the self-consistency feasible. Resolution-of-identity technique is used to...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2902888/ https://ncbi.nlm.nih.gov/pubmed/20640046 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2010.05.029 |
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