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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...

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Pubblicato in:J Phys Chem Lett
Autori principali: Chen, Zehua, Zhang, Du, Jin, Ye, Yang, Yang, Su, Neil Qiang, Yang, Weitao
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2017
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Accesso online: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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