Skip to main content Skip to secondary navigation
Attention - Under Development

Migrating from

legacy TIMES website
Journal Article

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

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.

Author(s)
Joshua J. Kas
Fernando D. Vila
Tun S. Tan
John J. Rehr
Journal Name
Physical Chemistry Chemical Physics
Publication Date
May 26, 2022
DOI
10.1039/D2CP01167K