Issue 29, 2022

All-electron many-body approach to resonant inelastic X-ray scattering

Abstract

We present a formalism for the resonant inelastic X-ray scattering (RIXS) cross section. The resulting compact expression in terms of polarizability matrix elements, particularly lends itself to the implementation in an all-electron many-body perturbation theory (MBPT) framework, which is realized in the full-potential package exciting. With the carbon K edge RIXS of diamond and the oxygen K edge RIXS of β-Ga2O3, respectively, we demonstrate the importance of electron-hole correlation and atomic coherence in the RIXS spectra.

Graphical abstract: All-electron many-body approach to resonant inelastic X-ray scattering

Article information

Article type
Paper
Submitted
01 Mar 2022
Accepted
11 May 2022
First published
12 May 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 17439-17448

All-electron many-body approach to resonant inelastic X-ray scattering

C. Vorwerk, F. Sottile and C. Draxl, Phys. Chem. Chem. Phys., 2022, 24, 17439 DOI: 10.1039/D2CP00994C

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