DPG Phi
Verhandlungen
Verhandlungen
DPG

Dresden 2017 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

TT: Fachverband Tiefe Temperaturen

TT 28: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - III (joint session DS, HL, MA, MM, O, TT, organized by O)

TT 28.8: Vortrag

Dienstag, 21. März 2017, 12:30–12:45, GER 38

Density-based local hybrid functional for interfaces — •Pedro Borlido1, Silvana Botti1, and Miguel Marques21Institu 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.

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2017 > Dresden