J. Phys. IV France 7 (1997) C2-229-C2-230
Full Multiple Scattering XANES CalculationsB. Ravel and J.J. Rehr
Department of Physics, Box 351560, University of Washington, Seattle, WA 98195, USA
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  separable representation of the free propagator G0 together with atomic scattering t-matrices and dipole cross sections from FEFF6. 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