An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

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 choic...

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Detalles Bibliográficos
Autores principales: Tsuru, Shota, Vidal, Marta L., Pápai, Mátyás, Krylov, Anna I., Møller, Klaus B., Coriani, Sonia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2021
Materias:
ARTICLES
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986275/
https://www.ncbi.nlm.nih.gov/pubmed/33786337
http://dx.doi.org/10.1063/4.0000070
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author Tsuru, Shota
Vidal, Marta L.
Pápai, Mátyás
Krylov, Anna I.
Møller, Klaus B.
Coriani, Sonia
author_facet Tsuru, Shota
Vidal, Marta L.
Pápai, Mátyás
Krylov, Anna I.
Møller, Klaus B.
Coriani, Sonia
author_sort Tsuru, Shota
collection PubMed
description 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.
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spelling pubmed-79862752021-03-29 An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy Tsuru, Shota Vidal, Marta L. Pápai, Mátyás Krylov, Anna I. Møller, Klaus B. Coriani, Sonia Struct Dyn ARTICLES 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. American Crystallographic Association 2021-03-12 /pmc/articles/PMC7986275/ /pubmed/33786337 http://dx.doi.org/10.1063/4.0000070 Text en © 2021 Author(s). 2329-7778/2021/8(2)/024101/15 All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle ARTICLES
Tsuru, Shota
Vidal, Marta L.
Pápai, Mátyás
Krylov, Anna I.
Møller, Klaus B.
Coriani, Sonia
An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
title An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
title_full An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
title_fullStr An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
title_full_unstemmed An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
title_short An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
title_sort assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
topic ARTICLES
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986275/
https://www.ncbi.nlm.nih.gov/pubmed/33786337
http://dx.doi.org/10.1063/4.0000070
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