Transport simulations with density-matrix-based real-time time-dependant density functional theory

This paper compares the results of two different ab-initio approaches to simulate electronic transport through nanostructures. The first one is real-time time- dependant density functional theory, the second one the Non-Equilibrium Green's Function formalism. Both methods are applied here to the computation of the channel resistance of a carbon nanotube placed between two Pd electrodes. A remarkably good agreement between them is found.