Issue 22, 2022

Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches

Abstract

X-Ray and related spectroscopies are powerful probes of atomic, vibrational, and electronic structure. In order to unlock the full potential of such experimental techniques, accurate and efficient theoretical and computational approaches are essential. Here we review the status of a variety of first-principles and nearly first principles techniques for X-ray spectroscopies such as X-ray absorption, X-ray emission, and X-ray photoemission, with a focus on Green's function based methods. In particular, we describe the current state of multiple scattering Green's function techniques available in the FEFF10 code and cumulant Green's function techniques for including the effects of many-body electronic excitations. Illustrative examples are shown for a variety of materials and compared with other theoretical and experimental results.

Graphical abstract: Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches

Article information

Article type
Perspective
Submitted
10 Mär 2022
Accepted
13 Mai 2022
First published
26 Mai 2022

Phys. Chem. Chem. Phys., 2022,24, 13461-13473

Author version available

Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches

J. J. Kas, F. D. Vila, T. S. Tan and J. J. Rehr, Phys. Chem. Chem. Phys., 2022, 24, 13461 DOI: 10.1039/D2CP01167K

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