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
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

Identifiants

pubmed: 36319432
doi: 10.1063/5.0103664
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

164107

Auteurs

Sree Ganesh Balasubramani (SG)

Department of Chemistry and Biochemistry, University of Arizona, 1306 East University Blvd., Tucson, Arizona 85721, USA.

Vamsee K Voora (VK)

Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.

Filipp Furche (F)

Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.

Classifications MeSH