A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited

A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron interactions into the wave function term and density functional term with...

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Detalles Bibliográficos
Autores principales: Zheng, Peikun, Ji, Chenru, Ying, Fuming, Su, Peifeng, Wu, Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7863953/
https://www.ncbi.nlm.nih.gov/pubmed/33498268
http://dx.doi.org/10.3390/molecules26030521

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7863953/
https://www.ncbi.nlm.nih.gov/pubmed/33498268
http://dx.doi.org/10.3390/molecules26030521

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