Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step.

Journal

Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704

Informations de publication

Date de publication:
09 Aug 2022
Historique:
pubmed: 28 7 2022
medline: 28 7 2022
entrez: 27 7 2022
Statut: ppublish

Résumé

We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely, the kinetic, the

Identifiants

DOI: 10.1021/acs.jctc.2c00332 PMID: 35895974
pubmed: 35895974
doi: 10.1021/acs.jctc.2c00332
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

4762-4773

Auteurs

Sara Giarrusso (S)

Department of Chemistry and Biochemistry, University of California Merced, 5200 North Lake Road, Merced, California 95343, United States.
ORCID: 0000-0002-5303-1260

Roeland Neugarten (R)

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.

Evert Jan Baerends (EJ)

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
ORCID: 0000-0002-3045-4906

Klaas J H Giesbertz (KJH)

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
ORCID: 0000-0001-6380-5015

Classifications MeSH