Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure.

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:
25 Apr 2023
Historique:
medline: 25 4 2023
pubmed: 25 4 2023
entrez: 25 04 2023
Statut: ppublish

Résumé

We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [

Identifiants

DOI: 10.1021/acs.jctc.3c00045 PMID: 37096369
pubmed: 37096369
doi: 10.1021/acs.jctc.3c00045
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

2248-2257

Auteurs

Himadri Pathak (H)

Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.

Ajay Panyala (A)

Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.

Bo Peng (B)

Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
ORCID: 0000-0002-4226-7294

Nicholas P Bauman (NP)

Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.

Erdal Mutlu (E)

Advanced Computing, Mathematics, and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.

John J Rehr (JJ)

Department of Physics, University of Washington, Seattle, Washington 98195, United States.
ORCID: 0000-0002-4411-3125

Fernando D Vila (FD)

Department of Physics, University of Washington, Seattle, Washington 98195, United States.
ORCID: 0000-0002-6508-4896

Karol Kowalski (K)

Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
ORCID: 0000-0001-6357-785X

Classifications MeSH