Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications

Details Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications

Sep 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011rpph...74i6501e&link_type=abstract

Reports on Progress in Physics, Volume 74, Issue 9, pp. 096501 (2011).

Physics

6

Scientific paper

The modern version of the KKR (Korringa-Kohn-Rostoker) method represents the electronic structure of a system directly and efficiently in terms of its single-particle Green's function (GF). This is in contrast to its original version and many other traditional wave-function-based all-electron band structure methods dealing with periodically ordered solids. Direct access to the GF results in several appealing features. In addition, a wide applicability of the method is achieved by employing multiple scattering theory. The basic ideas behind the resulting KKR-GF method are outlined and the different techniques to deal with the underlying multiple scattering problem are reviewed. Furthermore, various applications of the KKR-GF method are reviewed in some detail to demonstrate the remarkable flexibility of the approach. Special attention is devoted to the numerous developments of the KKR-GF method, that have been contributed in recent years by a number of work groups, in particular in the following fields: embedding schemes for atoms, clusters and surfaces, magnetic response functions and anisotropy, electronic and spin-dependent transport, dynamical mean field theory, various kinds of spectroscopies, as well as first-principles determination of model parameters.

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