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O: Fachverband Oberflächenphysik

O 60: Poster Session IV (Solid/liquid interfaces; Semiconductors; Oxides and insulators; Graphene; Plasmonics and nanooptics; Electronic Structure; Surface chemical reactions; Heterogeneous catalysis)

O 60.100: Poster

Wednesday, March 16, 2011, 17:30–21:00, P4

Development of an impurity-embedding code based on the Korringa-Kohn-Rostoker (KKR) Green function method — •David Bauer, Phivos Mavropoulos, Rudolf Zeller, and Stefan Blügel — Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

We present a new implementation of the KKR Green function method for performing electronic structure calculations based on the density functional theory of impurity atoms embedded in a periodic host.
Our code is able to treat impurity atoms positioned unrelated to the host sites. This became possible by a two step approach: For large deviations of the impurity from the host position a virtual atom method is used where the host Green function is expanded around the new impurity position. Then, small displacements are treated as described in [1].
In addition, we include in our code a recently developed accurate method to directly solve the coupled Lippmann-Schwinger equations for non-spherical potentials via systems of linear equations obtained by Chebyshev expansions for radial variables. This is especially important for the irregular solutions when spin-orbit coupling is included in the presence of a magnetic field, since then, the effective potential close to the origin is not necessarily spherical. Further, the code has been parallelized in energies, which enables us to use typically 100 processors with an almost linear speedup.
[1] N. Papanikolaou, R. Zeller, P. H. Dederichs and N. Stefanou, Phys. Rev. B 55, 4157 (1997).