Local random phase approximation with projected oscillator orbitals - Sorbonne Université Accéder directement au contenu
Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2015

Local random phase approximation with projected oscillator orbitals

Résumé

An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals and the virtual space is described by projected oscillator orbitals, i.e. functions obtained by multiplying occupied localized orbitals with solid spherical harmonic polynomials having their origin at the orbital centroids. Since we are interested in the long-range part of the correlation energy, responsible for dispersion forces, the electron repulsion is approximated by its multipolar expansion. This procedure leads to a fully non-empirical long-range correlation energy expression. Molecular dispersion coefficients calculated from determinant wave functions obtained by a range-separated hybrid method reproduce experimental values with less than 15% error.
Fichier principal
Vignette du fichier
MusAng-TCA-2015.pdf (2.26 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-01229901 , version 1 (18-11-2015)
hal-01229901 , version 2 (02-12-2015)

Identifiants

Citer

Bastien Mussard, Janos Angyan. Local random phase approximation with projected oscillator orbitals. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134, pp.148. ⟨10.1007/s00214-015-1751-2⟩. ⟨hal-01229901v2⟩
110 Consultations
139 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More