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Unveiling the Physics Behind Hybrid Functionals

[Image: see text] We show that accurate exchange–correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between...

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Detalles Bibliográficos
Autores principales: Śmiga, Szymon, Constantin, Lucian A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7590981/
https://www.ncbi.nlm.nih.gov/pubmed/32551627
http://dx.doi.org/10.1021/acs.jpca.0c04156
Descripción
Sumario:[Image: see text] We show that accurate exchange–correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.