Static polarizabilities within the generalized Kohn-Sham semicanonical projected random phase approximation (GKS-spRPA).
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 Oct 2022
28 Oct 2022
Historique:
entrez:
1
11
2022
pubmed:
2
11
2022
medline:
2
11
2022
Statut:
ppublish
Résumé
An analytical implementation of static dipole polarizabilities within the generalized Kohn-Sham semicanonical projected random phase approximation (GKS-spRPA) method for spin-restricted closed-shell and spin-unrestricted open-shell references is presented. General second-order analytical derivatives of the GKS-spRPA energy functional are derived using a Lagrangian approach. By resolution-of-the-identity and complex frequency integration methods, an asymptotic O(N
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM