Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density.
Journal
The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360
Informations de publication
Date de publication:
28 Feb 2019
28 Feb 2019
Historique:
entrez:
3
3
2019
pubmed:
3
3
2019
medline:
3
3
2019
Statut:
ppublish
Résumé
We introduce an approximation to the short-range correlation energy functional with multideterminantal 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 a vanishing range-separation parameter and the known exact asymptotic expansion at a 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 H
Types de publication
Journal Article
Langues
eng