Modeling of the spectroscopy of core electrons with density functional theory

Besley, Nicholas A.

Abstract

The availability of X-ray light sources with increased resolution and intensity has provided a foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of core electrons to probe fundamental chemical, physical, and biological processes. Quantum chemical calculations can play a critical role in the analysis of these experimental measurements. The relatively low computational cost of density functional theory (DFT) and time-dependent density functional theory (TDDFT) make them attractive choices for simulating the spectroscopy of core electrons. An overview of current developments to apply DFT and TDDFT to study the key techniques of X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, X-ray emission spectroscopy, and resonant inelastic X-ray scattering is presented. Insight into the accuracy that can be achieved, in conjunction with an examination of the limitations and challenges to modeling the spectroscopy of core electrons with DFT is provided. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Electronic Structure Theory > Density Functional Theory.

Citation

Besley, N. A. (2021). Modeling of the spectroscopy of core electrons with density functional theory. Wiley Interdisciplinary Reviews: Computational Molecular Science, 11(6), Article e1527. https://doi.org/10.1002/wcms.1527

• Journal Article Type: Review
• Acceptance Date: Feb 16, 2021
• Online Publication Date: Mar 10, 2021
• Publication Date: Nov 1, 2021
• Deposit Date: Mar 14, 2021
• Publicly Available Date: Mar 31, 2021
• Journal: Wiley Interdisciplinary Reviews: Computational Molecular Science
• Electronic ISSN: 1759-0884
• Publisher: Wiley
• Peer Reviewed: Peer Reviewed
• Volume: 11
• Issue: 6
• Article Number: e1527
• DOI: https://doi.org/10.1002/wcms.1527
• Keywords: Physical and Theoretical Chemistry; Materials Chemistry; Biochemistry; Computational Mathematics; Computer Science Applications
• Public URL: https://nottingham-repository.worktribe.com/output/5394770
• Publisher URL: https://onlinelibrary.wiley.com/doi/full/10.1002/wcms.1527