Regensburg 2010 – scientific programme

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O: Fachverband Oberflächenphysik

O 84: Density functional theory and beyond for real materials IV

O 84.8: Talk

Friday, March 26, 2010, 13:00–13:15, H34

Hybrid Functionals within the All-Electron FLAPW Method: Implementation and Applications — •Martin Schlipf, Markus Betzinger, Christoph Friedrich, Marjana Lezaic, and Stefan Blügel — Forschungszentrum Jülich, Institut für Festkörperforschung and Institute for Advanced Simulation

Density-functional theory is exceptionally successful in describing the properties of molecules and solids. However, the commonly used approximations for the exchange-correlation functional - the local-density (LDA) and generalized gradient approximation (GGA) - fail to describe the band gaps and structural properties of a number of semiconducting and insulating materials. The self-interaction error in LDA and GGA is mainly responsible for this shortcoming. It is partly corrected in hybrid functionals, which contain a certain fraction of nonlocal Hartree-Fock exchange. So far, most implementations for periodic systems approximate the presence of the core by pseudopotentials and employ a plane-wave basis set. In this contribution, we present an efficient implementation of the PBE0 and HSE06 functionals within the all-electron full-potential linearized augmented planewave method realized in the FLEUR (www.flapw.de) code. We demonstrate the improvement over LDA and GGA for oxide materials and focus in particular on systems where the results obtained with the standard functionals disagree with experimental results.