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LINUX Cluster Project

Elektronische Struktur von Festkörpern und Oberflächen


Institution

  • Name: Physikalische Chemie Arbeitsgruppe Ebert
  • Address: Butenandtstr. 5-13 (Haus E), 81377 München
  • Project Proposal Date: 2019-10-07 09:50:37

Abstract:

Forcus of this project is to make perform electronic structure calculations using our own developed Korringa Kohn Rostoker (KKR) package, called "Munich SPR-KKR". The modern version of the KKR method represents the electronic structure of a system directly and efficiently in terms of its single-particle Green’s function (GF). 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. Callculations will be performed 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.