DPG Phi
Verhandlungen
Verhandlungen
DPG

Dresden 2017 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

HL: Fachverband Halbleiterphysik

HL 64: Poster: Photovoltaics and Optics

HL 64.6: Poster

Wednesday, March 22, 2017, 15:00–19:00, P1C

Empirical electronic structure correction for DFT-based calculations — •Hanh Bui1, 2, Jens Hühnert1, Anastasia Karpulevich1, 2, Peng Han1, and Gabriel Bester1, 21Institut fur Physikalische Chemie, Universität Hamburg, Grindelallee 117, D-20146 Hamburg, Germany — 2The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany

While DFT is extremely successful in the prediction of ground state properties and is already used as a data mining tool to design materials with certain target properties it suffers from significant deficiencies in the prediction of the electronic structure. The hope to interpret Kohn-Sham eigenvalues as quasiparticle levels to predict, e.g., optical band gaps is far from fulfilled in most semiconductors. We offer a simple correction scheme based on a modification of the non-local part of norm-conserving pseudopotentials that allows for a quantitative use of the electronic structure in nanostructures. The method is implemented with the AEP [1,2] framework and demonstrated for various semiconductor nanostructures.

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2017 > Dresden