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Parameter-free calculations of X-ray spectra with FEFF9
Abstract
We briefly review our implementation of the real-space Green's function (RSGF) approach for calculations of X-ray spectra, focusing on recently developed parameter free models for dominant many-body effects. Although the RSGF approach has been widely used both for near edge (XANES) and extended (EXAFS) ranges, previous implementations relied on semi-phenomenological methods, e.g., the plasmon-pole model for the self-energy, the final-state rule for screened core hole effects, and the correlated Debye model for vibrational damping. Here we describe how these approximations can be replaced by efficient ab initio models including a many-pole model of the self-energy, inelastic losses and multiple-electron excitations; a linear response approach for the core hole; and a Lanczos approach for Debye-Waller effects. We also discuss the implementation of these models and software improvements within the FEFF9 code, together with a number of examples.
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Cites
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
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“The training XANES data were generated using the FEFF package [228].”
MethodYoun, D. H., Han, S., Kim, J. Y., Kim, J. Y., Park, H., Choi, S. H., & Lee, J. S. (2014) · ACS Nano · doi:10.1021/nn5012144 · Cited by 559
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Metadata
- Authors
- Rehr, J. J., Kas, J. J., Vila, F. D., Prange, M. P., & Jorissen, K.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2010
- Volume
- 12
- Issue
- 21
- Pages
- 5503
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2069194786
- Cited by
- 1,216
- References
- 1
- FWCI
- 16.32
- Type
- journal article
- Language
- en
- Open access
- closed
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- Rehr, J. J., Kas, J. J., Vila, F. D., Prange, M. P., & Jorissen, K. (2010). Parameter-free calculations of X-ray spectra with FEFF9. Physical Chemistry Chemical Physics. https://doi.org/10.1039/b926434e
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