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

Research output: Contribution to journalJournal articleResearchpeer-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 languageEnglish
Article number024101
JournalStructural Dynamics
Volume8
Issue number2
Number of pages16
ISSN2329-7778
DOIs
Publication statusPublished - 2021

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