van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections - Sorbonne Université
Article Dans Une Revue Physical Review A : Atomic, molecular, and optical physics [1990-2015] Année : 2005

van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

Résumé

Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van derWaals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a "range-separated hybrid" functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers.
Fichier principal
Vignette du fichier
rshmp2vdw04.pdf (165.41 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-00981837 , version 1 (22-04-2014)

Identifiants

Citer

János G. Angyán, I.C. Gerber, Andreas Savin, Julien Toulouse. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2005, 72, pp.012510. ⟨10.1103/PhysRevA.72.012510⟩. ⟨hal-00981837⟩
261 Consultations
252 Téléchargements

Altmetric

Partager

More