Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus
Abstract
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.
- Authors:
-
[2];
[1]
- Univ. of Washington, Seattle, WA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Univ. of Washington, Seattle, WA (United States)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Energy Research Scientific Computing Center (NERSC)
- OSTI Identifier:
- 1871522
- Grant/Contract Number:
- AC02-76SF00515; FG02-97ER45623; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Synchrotron Radiation (Online)
- Additional Journal Information:
- Journal Name: Journal of Synchrotron Radiation (Online); Journal Volume: 28; Journal Issue: 6; Journal ID: ISSN 1600-5775
- Publisher:
- International Union of Crystallography
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; spectroscopy; EXAFS; XAS; Green's functions; FEFF10; Corvus
Citation Formats
Kas, J. J., Vila, F. D., Pemmaraju, C. D., Tan, T. S., and Rehr, J. J. Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus. United States: N. p., 2021.
Web. doi:10.1107/s1600577521008614.
Kas, J. J., Vila, F. D., Pemmaraju, C. D., Tan, T. S., & Rehr, J. J. Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus. United States. https://doi.org/10.1107/s1600577521008614
Kas, J. J., Vila, F. D., Pemmaraju, C. D., Tan, T. S., and Rehr, J. J. Tue .
"Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus". United States. https://doi.org/10.1107/s1600577521008614. https://www.osti.gov/servlets/purl/1871522.
@article{osti_1871522,
title = {Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus},
author = {Kas, J. J. and Vila, F. D. and Pemmaraju, C. D. and Tan, T. S. and Rehr, J. J.},
abstractNote = {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.},
doi = {10.1107/s1600577521008614},
journal = {Journal of Synchrotron Radiation (Online)},
number = 6,
volume = 28,
place = {United States},
year = {Tue Oct 05 00:00:00 EDT 2021},
month = {Tue Oct 05 00:00:00 EDT 2021}
}
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