Dresden 2009 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 67: Ab-initio approaches to excitations in condensed matter III

O 67.4: Vortrag

Freitag, 27. März 2009, 12:00–12:15, SCH 251

Efficient all-electron GW calculations of complex semiconductors — •Christoph Friedrich¹, Arno Schindlmayr², and Stefan Blügel¹ — ¹Institut für Festkörperforschung and Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany — ²Department Physik, Universität Paderborn, 33095 Paderborn, 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 have developed an implementation (SPEX, http://www.flapw.de/spex/) within the full-potential linearized augmented-plane-wave (FLAPW) method, which treats core and valence electrons on an equal footing. Within this method a large variety of materials can be treated, including d- and f-electron systems, oxides and magnetic systems. Our implementation employs a mixed product basis for the representation of wave-function products in the interstitial and muffin-tin regions. A basis transformation to the eigenfunctions of the Coulomb potential allows a reduction of the basis-set size without compromising the accuracy, thus leading to a considerable speed-up in computation time. To demonstrate the efficiency of the implementation we present results for complex semiconductors. Financial support from the Deutsche Forschungsgemeinschaft through the Priority Programme 1145 is gratefully acknowledged.