DFT: molecular systems and transport

Start date: 01.01.2006
End date: 31.12.2009
Duration: 01/2006 - 12/2009
Funded by: DFG-Sonderforschungsbereich 484, Stipendium
Local head of project: Ulrich Eckern
Local scientists: Cosima Schuster
Udo Schwingenschlögl


The goal of our project is the realistic description of electronic transport across complex structures, including transport through molecules. We will address this problem with two complementary methods. The density functional theory (DFT) within the local density approximation (LDA) is our method of choice to obtainNon-Equilibrium Green's function transport methods (NEGF). information for the electronic structure of the leads and the molecules. The transport properties are calculated with Non-Equilibrium Green's function transport methods (NEGF).


Local electronic structure of atomic and molecular contacts