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Modified Becke’05 method of nondynamic correlation in density functional theory with self-consistent implementation

Becke’s B05 method for nondynamic correlation is simplified for self-consistent implementation. An alternative form is proposed for the nondynamic correlation factors that do not require solving a complicated nonlinear algebraic equation. The four linear parameters of B05 are re-optimized together w...

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Detalhes bibliográficos
Main Authors: Proynov, Emil, Liu, Fenglai, Kong, Jing
Formato: Artigo
Idioma:Inglês
Publicado em: 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3367507/
https://ncbi.nlm.nih.gov/pubmed/22685346
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2011.12.069
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