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Beyond Kohn–Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory
A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensio...
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| Publicado no: | J Phys Chem Lett |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5793875/ https://ncbi.nlm.nih.gov/pubmed/27973892 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b02455 |
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