Extension of frozen-density embedding theory for non-variational embedded wavefunctions.

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 Mar 2019
Historique:
entrez: 1 4 2019
pubmed: 1 4 2019
medline: 1 4 2019
Statut: ppublish

Résumé

In the original formulation, frozen-density embedding theory [T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050-8053 (1993); T. A. Wesołowski, Phys. Rev. A 77, 012504 (2008)] concerns multi-level simulation methods in which variational methods are used to obtain the embedded N

Identifiants

DOI: 10.1063/1.5089233 PMID: 30927882
pubmed: 30927882
doi: 10.1063/1.5089233
doi:

Types de publication

Journal Article

Langues

eng

Pagination

121101

Auteurs

Alexander Zech (A)

Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.
ORCID: 0000000243328546

Andreas Dreuw (A)

Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
ORCID: 0000000258625113

Tomasz A Wesolowski (TA)

Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.
ORCID: 0000000157924616

Classifications MeSH