Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density - Sorbonne Université Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2019

Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density

Emmanuel Giner
Julien Toulouse

Résumé

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.
Fichier principal
Vignette du fichier
paper.pdf (242.26 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01990358 , version 1 (23-01-2019)

Identifiants

Citer

Anthony Ferté, Emmanuel Giner, Julien Toulouse. Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density. Journal of Chemical Physics, inPress. ⟨hal-01990358⟩
84 Consultations
93 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More