Regensburg 2007 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 13: Poster 1

HL 13.9: Poster

Montag, 26. März 2007, 15:00–17:30, Poster A

All-electron implementation of the GW approximation within the FLAPW method — •Christoph Friedrich, Arno Schindlmayr, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany

The GW approximation for the electronic self-energy yields quasiparticle band structures in very good agreement with experiment, but almost all implementations so far are based on the pseudopotential approach, which limits their range of applicability. We develop an implementation within the full-potential linearised augmented plane-wave (FLAPW) method, which treats core and valence electrons on the same footing. Furthermore, there is no artificial partitioning of core and valence densities. Within this method a large variety of materials can be treated, including d- and f-electron systems, oxides and magnetic systems. Our implementation uses a mixed basis set for the representation of basis-function products. The expansion of the wave function around the Γ point employing k· p perturbation theory allows to treat the divergence of the Coulomb interaction analytically. Here the anisotropy of the dielectric matrix is fully taken into account. As a demonstration we show convergence tests and first results. Financial support from the Deutsche Forschungsgemeinschaft through the Priority Program 1145 is gratefully acknowledged.