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Describing strong correlation with fractional-spin correction in density functional theory
An effective fractional-spin correction is developed to describe static/strong correlation in density functional theory. Combined with the fractional-charge correction from recently developed localized orbital scaling correction (LOSC), a functional, the fractional-spin LOSC (FSLOSC), is proposed. F...
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| Publicado no: | Proc Natl Acad Sci U S A |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6166809/ https://ncbi.nlm.nih.gov/pubmed/30201706 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1807095115 |
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