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Issue 21, 2010
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Parameter-free calculations of X-ray spectra with FEFF9

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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.

Graphical abstract: Parameter-free calculations of X-ray spectra with FEFF9

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Publication details

The article was received on 15 Dec 2009, accepted on 27 Apr 2010 and first published on 06 May 2010


Article type: Perspective
DOI: 10.1039/B926434E
Citation: Phys. Chem. Chem. Phys., 2010,12, 5503-5513
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    Parameter-free calculations of X-ray spectra with FEFF9

    J. J. Rehr, J. J. Kas, F. D. Vila, M. P. Prange and K. Jorissen, Phys. Chem. Chem. Phys., 2010, 12, 5503
    DOI: 10.1039/B926434E

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