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Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms

[Image: see text] Connections between the Görling–Levy (GL) perturbation theory and the parameters of double-hybrid (DH) density functional are established via adiabatic connection formalism. Moreover, we present a more general DH density functional theory, where the higher-order perturbation terms...

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Detalles Bibliográficos
Autores principales:	Jana, Subrata, Śmiga, Szymon, Constantin, Lucian A., Samal, Prasanjit
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7735712/ https://www.ncbi.nlm.nih.gov/pubmed/33205659 http://dx.doi.org/10.1021/acs.jctc.0c00823

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