Work

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

Year: 2022

Type: review

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.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d2cp01132h

Authors: Daniel R. Nascimento, Niranjan Govind

Institutions: University of Memphis, Pacific Northwest National Laboratory

Language: English

Topic: X-ray Spectroscopy and Fluorescence Analysis

Subfield: Radiation

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: U.S. Department of Energy, University of Memphis

Award: G2558603588