| Numéro |
J. Phys. IV France
Volume 7, Numéro C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
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|
|---|---|---|
| Page(s) | C2-229 - C2-230 | |
| DOI | https://doi.org/10.1051/jp4/1997175 | |
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
J. Phys. IV France 7 (1997) C2-229-C2-230
DOI: 10.1051/jp4/1997175
Department of Physics, Box 351560, University of Washington, Seattle, WA 98195, USA
© EDP Sciences 1997
J. Phys. IV France 7 (1997) C2-229-C2-230
DOI: 10.1051/jp4/1997175
Full Multiple Scattering XANES Calculations
B. Ravel and J.J. RehrDepartment of Physics, Box 351560, University of Washington, Seattle, WA 98195, USA
Abstract
Ab initio calculations of X-ray absorption near-edge structure (XANES) are carried out by inverting
the full multiple-scattering (MS) matrix. Our approach uses the exact Rehr-Albers [1] separable representation of
the free propagator G0 together with atomic scattering t-matrices and dipole cross sections from FEFF6[2]. With
this technique, XANES spectra can be calculated in reasonable cpu time on large clusters yielding good agreement
with XANES of sample compounds. We also discuss extending the technique to computing local densities of states,
Fermi energies, and charge transfer within clusters.
© EDP Sciences 1997