Locally self-consistent multiple scattering

To improve the latter a number of 0 N) methods have been recently proposed but practically all of them exploit Hamiltonian formalism. However, in Refs. 4,5 the locally self-consistent multiple scattering (LSMS) method based on the real space multiple scattering theory has been outlined, and in Ref. 6 its central idea in the form of the local interaction zone (LIZ) was incorporated into the Green s function technique, leading to the locally self-consistent Green s function method (LSGF). 

Local density approxmiation Locally self-consistent multiple scattering (LSMS) Long-range order m Cu-Au m Cu-Pt... 

As discussed above, Eqs. (25-26) completely determine the distribution of charge excesses for a given alloy configuration. The three material specific parameters contained in the CEF can be extracted from order N as well as from CPA-I-LF calculations. In this section I shall compare the charge excesses obtained by the CEF with order N Locally Self-consistent Multiple Scattering (LSMS) theory calculations [8]. 

In the last decade order N electronic structure calculations [1, 2] made possible the study of large supercells containiug from 100 to 1000 atoms. Namely Faulkner, Wang and Stocks [2,3] have shown that simple linear laws, the so called qV relations, link the local charge excesses and the local Madelung potentials in metallic alloys. These qV linear laws have been obtained from the numerical analysis of data produced by Locally Self-consistent Multiple Scattering (LSMS) [1] calculations, while their formal derivation within the density functional theory has not yet been obtained. As a matter of fact, the above laws can be considered to hold at least within the approximations underlying I/SMS calculations, i.e. the l/ocal Density and the muffin-tin approximations. 

The FEFF8 code31 was used to perform self-consistent full multiple scattering calculations. FEFF8 implements self-consistent field potentials for the determination of the Fermi-level and the charge transfer. Full multiple scattering (FMS) calculations are used to calculate the X-ray Absorption Near-Edge Structure (XANES) and the local density of states. 

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