Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 30: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - III
O 30.8: Vortrag
Dienstag, 21. März 2017, 12:30–12:45, GER 38
Density-based local hybrid functional for interfaces — •Pedro Borlido1, Silvana Botti1, and Miguel Marques2 — 1Institu für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743, Jena, Germany — 2Instiut für Physik, Martin-Luther-Universität Halle Wittenberg, D-06099 Halle, Germany
Hybrid functionals in density functional theory have become the state-of-the-art for the calculation of electronic properties of solids. The key to their performance is how and in which amount a part of Fock exchange is mixed with semi-local exchange-correlation functionals. We propose here a material dependent and local mixing parameter which is a functional of the electron density alone, through an estimator of the local dielectric function inspired by the work done in Phys. Rev. B 83, 035119 (2011). This new functional is by construction an approximation of the GW self-energy and it enables therefore calculations of quasiparticle energy levels of comparable quality as GW, but at the reduced cost of a hybrid density functional. In contrast with other recent self-consistent schemes for the mixing parameter, our approach does not require to calculate the dielectric function and leads to a negligible increase of the computation time.