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O: Fachverband Oberflächenphysik

O 27: Poster Session I (Methods: Scanning probe techniques; Methods: Atomic and electronic structure; Methods: Molecular simulations and statistical mechanics; Oxides and Insulators: Clean surfaces; Oxides and Insulators: Adsorption; Oxides and Insulators: Epitaxy and growth; Semiconductor substrates: Clean surfaces; Semiconductor substrates: Epitaxy and growth; Semiconductor substrates: Adsorption; Nano- optics of metallic and semiconducting nanostructures; Electronic structure; Methods: Electronic structure theory; Methods: other (experimental); Methods: other (theory); Solutions on surfaces; Epitaxial Graphene; Surface oder interface magnetism; Phase transitions; Time-resolved spectroscopies)

O 27.86: Poster

Dienstag, 24. März 2009, 18:30–21:00, P2

Implementation of the HSE functional in the FLAPW method — •Martin Schlipf, Christoph Friedrich, and Stefan Blügel — Institut für Festkörperforschung and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany

Despite the remarkable success of density-functional theory (DFT) in the local density (LDA) or the generalized-gradient approximation (GGA) for the exchange-correlation functional, these standard functionals do not properly describe the structural and magnetic properties of oxide materials. This failure can in many cases be attributed to the uncompensated self-interaction error in LDA and GGA. In hybrid functionals that incorporate a portion of Hartree-Fock-like exact exchange the self-interaction error is considerably reduced. Among these the HSE [1] functional proved to give exceptionally good agreement with experimental data. In this contribution, we discuss the realization of the HSE functional within the all-electron full-potential linearized augmented planewave (FLAPW) method, where space is partitioned into muffin-tin spheres centered at the atomic nuclei and the interstitial region. Within the muffin-tin spheres the wave functions are expressed by numerical functions on a radial grid time spherical harmonics, while planewaves are used in the interstitial region. The exchange potential is given by an integral over the attenuated Coulomb interaction and four of these basis functions. We discuss the implementation of these integrals.

[1] Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 118, 9207 (2003)