DPG Phi
Verhandlungen
Verhandlungen
DPG

Dresden 2011 – scientific programme

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

O: Fachverband Oberflächenphysik

O 74: Focussed session: Theory and computation of electronic structure: new frontiers VI (jointly with HL, DS)

O 74.2: Talk

Thursday, March 17, 2011, 15:15–15:30, TRE Phy

Electronic excitations from a perturbative LDA+GdW approach — •Michael Rohlfing — Fachbereich Physik, Universität Osnabrück, Germany

We discuss an efficient approach to excited electronic states within ab-initio many-body perturbation theory (MBPT). Quasiparticle corrections to density-functional theory result from the difference between metallic and non-metallic dielectric screening. They are evaluated as a small perturbation to the DFT-LDA band structure, rather than fully calculating the self energy and evaluating its difference from the exchange-correlation potential. The dielectric screening is desribed by a model, which applies to bulk crystals, as well as, to systems of reduced dimension, like molecules, surfaces, interfaces, and more. The approach also describes electron-hole interaction. The resulting electronic and optical spectra are slightly less accurate but much faster to calculate than a full MBPT calculation. We discuss results for bulk silicon and argon, for the Si(111)-(2×1) surface, the SiH4 molecule, an argon-aluminum interface, and liquid argon.

[1] M. Rohlfing, Phys. Rev. B 82, 205127 (2010).

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2011 > Dresden