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Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States
To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: t...
Enregistré dans:
| Publié dans: | J Phys Chem Lett |
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| Auteurs principaux: | , , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2017
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6190833/ https://ncbi.nlm.nih.gov/pubmed/28857560 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.7b01864 |
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