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

Shota Tsuru; Marta Lopez Vidal; Mátyás Imre Pápai; Anna I. Krylov; Klaus Braagaard Møller; Sonia Coriani

doi:10.1063/4.0000070

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

Shota Tsuru, Marta Lopez Vidal, Mátyás Imre Pápai, Anna I. Krylov, Klaus Braagaard Møller, Sonia Coriani^*

^*Corresponding author for this work

Department of Chemistry

University of Southern California

Research output: Contribution to journal › Journal article › Research › peer-review

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Abstract

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.
I. INTRODUC

Original language	English
Article number	024101
Journal	Structural Dynamics
Volume	8
Issue number	2
Number of pages	16
ISSN	2329-7778
DOIs	https://doi.org/10.1063/4.0000070
Publication status	Published - 2021

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abstract = "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.I. INTRODUC",

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AU - Tsuru, Shota

AU - Vidal, Marta Lopez

AU - Pápai, Mátyás Imre

AU - Krylov, Anna I.

AU - Møller, Klaus Braagaard

AU - Coriani, Sonia

PY - 2021

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AB - 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.I. INTRODUC

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

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