Open AccessAdvanced calculations of X‐ray spectroscopies with FEFF10 and Corvus
Author(s) -
Kas J. J.,
Vila F. D.,
Pemmaraju C. D.,
Tan T. S.,
Rehr J. J.
Publication year - 2021
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577521008614
Subject(s) - x ray absorption spectroscopy , xanes , spectral line , extended x ray absorption fine structure , computational physics , physics , absorption spectroscopy , atomic physics , materials science , computational science , computer science , optics , astronomy
The real‐space Green's function code FEFF has been extensively developed and used for calculations of X‐ray and related spectra, including X‐ray absorption (XAS), X‐ray emission (XES), inelastic X‐ray scattering, and electron energy‐loss spectra. The code is particularly useful for the analysis and interpretation of the XAS fine‐structure (EXAFS) and the near‐edge structure (XANES) in materials throughout the periodic table. Nevertheless, many applications, such as non‐equilibrium systems, and the analysis of ultra‐fast pump–probe experiments, require extensions of the code including finite‐temperature and auxiliary calculations of structure and vibrational properties. To enable these extensions, we have developed in tandem a new version FEFF10 and new FEFF ‐based workflows for the Corvus workflow manager, which allow users to easily augment the capabilities of FEFF10 via auxiliary codes. This coupling facilitates simplified input and automated calculations of spectra based on advanced theoretical techniques. The approach is illustrated with examples of high‐temperature behavior, vibrational properties, many‐body excitations in XAS, super‐heavy materials, and fits of calculated spectra to experiment.