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- W2913499012 endingPage "084103" @default.
- W2913499012 startingPage "084103" @default.
- W2913499012 abstract "We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density, the density gradient, and the on-top pair density, which locally interpolates between the standard Perdew-Burke-Ernzerhof correlation functional at vanishing range-separation parameter and the known exact asymptotic expansion at large range-separation parameter. When combined with (selected) configuration-interaction calculations for the long-range wave function, this approximation gives accurate dissociation energy curves of the H2, Li2, and Be2 molecules, and thus appears as a promising way to accurately account for static correlation in range-separated density-functional theory." @default.
- W2913499012 created "2019-02-21" @default.
- W2913499012 creator A5011098831 @default.
- W2913499012 creator A5050282598 @default.
- W2913499012 creator A5054384008 @default.
- W2913499012 date "2019-02-28" @default.
- W2913499012 modified "2023-10-10" @default.
- W2913499012 title "Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density" @default.
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- W2913499012 doi "https://doi.org/10.1063/1.5082638" @default.
- W2913499012 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30823761" @default.
- W2913499012 hasPublicationYear "2019" @default.
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