Dresden 2014 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 18: Poster Session

MM 18.24: Poster

Montag, 31. März 2014, 18:00–20:00, P4

Range Separated Functionals in the Density Functional Based Tight Binding Method — •Vitalij Lutsker and Thomas A. Niehaus — Universität Regensburg

The density functional based tight binding method (DFTB) is a popular and computationally efficient approximation to the Kohn-Sham density functional theory, showing at the same time useful accuracy. However, being based on the latter, DFTB inherits the problems of DFT due to the approximate nature of the popular local exchange-correlation functionals. Based on the adiabatic connection theorem, hybrid Hartree-Fock-DFT functionals, with mixing ratio dependent on the electron-electron interaction range solve many of the known problems. We intent to implement this approach in the DFTB method.