Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
31 Mar 2022
31 Mar 2022
Historique:
pubmed:
18
3
2022
medline:
18
3
2022
entrez:
17
3
2022
Statut:
ppublish
Résumé
In this article, we demonstrate that a first-order spin penalty scheme can be efficiently applied to the Slater determinant based Full-CI Quantum Monte Carlo (FCIQMC) algorithm, as a practical route toward spin purification. Two crucial applications are presented to demonstrate the validity and robustness of this scheme: the
Identifiants
pubmed: 35298155
doi: 10.1021/acs.jpca.2c01338
pmc: PMC8978180
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2050-2060Références
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