Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 66: Frontiers of Electronic Structure Theory: Focus on Topology and Transport

O 66.3: Poster

Wednesday, March 9, 2016, 18:15–20:30, Poster A

Application of the exact exchange functional to magnetic metals within the FLAPW method — •Max Nusspickel¹, Markus Betzinger¹, Christoph Friedrich¹, Andreas Görling², and Stefan Blügel¹ — ¹Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Germany — ²Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Germany

Orbital-dependent functionals form a promising class of exchange-correlation (xc) functionals in Kohn-Sham density-functional theory. Already the simplest functional of its kind, the exact exchange functional (EXX), cures the unphysical Coulomb self-interaction error of LDA and GGA functionals. In order to obtain a local xc potential from an orbital-dependent functional, the optimized effective potential (OEP) method is used, resulting in an integral equation for the potential. This equation, however, determines the potential only up to a constant.
In spin-polarized metals, the alignment of the spin-up and spin-down potentials is obtained by the requirement of electron number conservation: variations of the potential can lead to a change of the Fermi energy and, hence, to a variation of the densities of both electron spins. In this way, the OEP equations for the spin-up and spin-down potentials are coupled and the spin-dependent xc potential is obtained from a single OEP equation. We discuss the extension of our EXX-OEP implementation within the linearized augmented plane-wave (FLAPW) method and show results for prototype magnetic metals.