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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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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2020
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7735712/ https://ncbi.nlm.nih.gov/pubmed/33205659 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00823 |
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