Parameter-free calculations of X-ray spectra with FEFF9
- 6 May 2010
- journal article
- perspective
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 12 (21), 5503-5513
- https://doi.org/10.1039/b926434e
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.Keywords
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