DFT: molecular systems and transport

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).