Thomas Niehaus, December 8, 2014

Theoretical Chemistry Colloquium

December 8, 2014 (Mon), 16:00-17:00

RCMS, 2nd floor, Chemistry Gallery

Range separated functionals in the density functional based tight-binding method: Formalism, implementation and first results

Prof. Dr. Thomas Niehaus
Faculty of Physics
University of Regensburg Regensburg, GERMANY

 

Abstract: A generalization of the density functional based tight- binding method (DFTB) for the use with range-separated exchange- correlation functionals is presented [1]. It is based on the generalized Kohn-Sham (GKS) formalism and employs the density matrix as basic variable in the expansion of the energy functional, in contrast to the traditional DFTB scheme. We will discuss details of a numerically efficient implementation and present first results on quasiparticle gaps in organic molecules and the extension of bipolaronic defects in polythiophenes.

 

 

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