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Perspective: Chemical Information Encoded in Electron Density

In this perspective, we review the chemical information encoded in electron density and other ingredients used in semilocal functionals. This information is usually looked at from the functional point of view: the exchange density or the enhancement factor are discussed in terms of the reduced densi...

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Detalhes bibliográficos
Publicado no:Wu Li Hua Xue Xue Bao
Main Authors: CONTRERAS-GARCÍA, Julia, YANG, Weitao
Formato: Artigo
Idioma:Inglês
Publicado em: 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6510500/
https://ncbi.nlm.nih.gov/pubmed/31080323
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3866/PKU.WHXB201801261
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