Regensburg 2007 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 20: Poster session

MM 20.47: Poster

Dienstag, 27. März 2007, 14:45–18:00, Poster C

The GW approximation in semi-infinite scattering setups — •Swantje Heers, Arno Schindlmayr, Daniel Wortmann, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich

A proper description of electronic transport in nanoscale junctions must consider infinite systems without periodic boundary conditions. In addition, it is often desirable to include explicit electronic correlation, but the geometric setup makes the calculation of the electronic self-energy in the GW approximation much more complicated than for finite or periodic systems. We present an application of the GW approximation to a non-periodic model system with a simple one-dimensional scattering potential. The initial Green function is calculated with the embedding method in a finite region containing the scattering potential. The semi-infinite leads are taken into account by so-called embedding potentials. This Green function is the starting point for the GW approximation which requires solving Hedin’s equations for the polarisation function, the dielectric function, the screened Coulomb interaction and the self-energy.