Issue 24, 2022

Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

Abstract

The emergence of state-of-the-art X-ray light sources has paved the way for novel spectroscopies that take advantage of their atomic specificity to shed light on fundamental physical, chemical, and biological processes both in the static and time domains. The success of these experiments hinges on the ability to interpret and predict core-level spectra, which has opened avenues for theory to play a key role. Over the last two decades, linear-response time-dependent density functional theory (LR-TDDFT), despite various theoretical challenges, has become a computationally attractive and versatile framework to study excited-state spectra including X-ray spectroscopies. In this context, we focus our discussion on LR-TDDFT approaches for the computation of X-ray Near-Edge Structure (XANES), Valence-to-Core X-ray Emission (VtC-XES), and Resonant Inelastic X-ray Scattering (RIXS) spectroscopies in molecular systems with an emphasis on Gaussian basis set implementations. We illustrate these approaches with applications and provide a brief outlook of possible new directions.

Graphical abstract: Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

Associated articles

Article information

Article type
Perspective
Submitted
08 Marts 2022
Accepted
06 Jūn. 2022
First published
10 Jūn. 2022
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2022,24, 14680-14691

Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

D. R. Nascimento and N. Govind, Phys. Chem. Chem. Phys., 2022, 24, 14680 DOI: 10.1039/D2CP01132H

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