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
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

Identifiants

pubmed: 30823761
doi: 10.1063/1.5082638
doi:

Types de publication

Journal Article

Langues

eng

Pagination

084103

Auteurs

Anthony Ferté (A)

Laboratoire de Chimie Théorique (LCT), Sorbonne Université and CNRS, F-75005 Paris, France.

Emmanuel Giner (E)

Laboratoire de Chimie Théorique (LCT), Sorbonne Université and CNRS, F-75005 Paris, France.

Julien Toulouse (J)

Laboratoire de Chimie Théorique (LCT), Sorbonne Université and CNRS, F-75005 Paris, France.

Classifications MeSH