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

Shota Tsuru; Marta L Vidal; Mátyás Pápai; Anna I Krylov; Klaus B Møller; Sonia Coriani

doi:10.1063/4.0000070

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

Struct Dyn. 2021 Mar 12;8(2):024101. doi: 10.1063/4.0000070. eCollection 2021 Mar.

Authors

Shota Tsuru¹, Marta L Vidal¹, Mátyás Pápai¹, Anna I Krylov², Klaus B Møller¹, Sonia Coriani¹

Affiliations

¹ DTU Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kgs. Lyngby, Denmark.
² Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.

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.