Self-consistent calculation of transport properties of molecular junctions

*Vladislav Pokorný, Richard Korytár
Faculty of Mathematics and Physics, Charles University in Prague, Czech Republic

We calculate charge transport properties of molecular nano-junctions employing a combination of the density-functional theory (DFT) and a transport calculation based on the non-equilibrium Green functions technique, using our effective implementation of the non-equilibrium density matrix calculation. We focus on the effect of the spin-orbit coupling on the transport properties of short metallic nanowires and small organic molecules connected to large metallic leads. The thermodynamic limit of infinite leads is achieved using absorbing boundary conditions. The DFT solver and the transport code run inside a charge self-consistency loop, providing reliable results on the transmission function and magnetic properties.