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Doubly hybrid density functionals that correctly describe both density and energy for atoms

Recently, it was argued [Medvedev MG, et al. (2017) Science 355:49–52] that the development of density functional approximations (DFAs) is “straying from the path toward the exact functional.” The exact functional should yield both exact energy and density for a system of interest; nevertheless, the...

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Detalhes bibliográficos
Publicado no:Proc Natl Acad Sci U S A
Main Authors: Su, Neil Qiang, Zhu, Zhenyu, Xu, Xin
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5878006/
https://ncbi.nlm.nih.gov/pubmed/29444857
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1713047115
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