An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy.
Journal
Structural dynamics (Melville, N.Y.)
ISSN: 2329-7778
Titre abrégé: Struct Dyn
Pays: United States
ID NLM: 101660872
Informations de publication
Date de publication:
Mar 2021
Mar 2021
Historique:
received:
14
12
2020
accepted:
11
02
2021
entrez:
31
3
2021
pubmed:
1
4
2021
medline:
1
4
2021
Statut:
epublish
Résumé
We assess the performance of different protocols for simulating excited-state x-ray absorption spectra. We consider three different protocols based on equation-of-motion coupled-cluster singles and doubles, two of them combined with the maximum overlap method. The three protocols differ in the choice of a reference configuration used to compute target states. Maximum-overlap-method time-dependent density functional theory is also considered. The performance of the different approaches is illustrated using uracil, thymine, and acetylacetone as benchmark systems. The results provide guidance for selecting an electronic structure method for modeling time-resolved x-ray absorption spectroscopy.
Identifiants
pubmed: 33786337
doi: 10.1063/4.0000070
pii: 4.0000070
pmc: PMC7986275
doi:
Types de publication
Journal Article
Langues
eng
Pagination
024101Informations de copyright
© 2021 Author(s).
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