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HL: Fachverband Halbleiterphysik
HL 30: Poster I
HL 30.30: Poster
Dienstag, 17. März 2020, 13:30–15:45, P3
Nonempirical dielectric-dependent hybrid functional for semiconductors and insulators — •Wei Chen1, Giacomo Miceli2, Gian-Marco Rignanese1, and Alfredo Pasquarello2 — 1Institute of Condensed Matter and Nanoscicence (IMCN), Université catholique de Louvain, Louvain-la-Neuve 1348, Belgium — 2Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
We present a general scheme of range-separated hybrid functionals in which the mixing parameters of Fock exchange are determined solely from the dielectric function and hence fully nonempirical. We show that the full dielectric dependence leads to an unscreened Fock exchange in the short range, while the Fock exchange is correctly screened by the macroscopic dielectric constant in the long range. The range separation is obtained by fitting to the calculated static dielectric function in the long-wavelength limit. The resulting dielectric-dependent hybrid functional (DD-CAM) accurately accounts for the band gaps of various semiconductors and insulators with a mean absolute error of 0.2 eV.