Simulations of quantum transport in nanoscale systems: application to atomic gold and silver wires

We present a first-principles method for studying the electronic transport through nanoscale atomic systems under non-equilibrium conditions. The method is based on density functional theory, and allows the calculation of the response of the system to an applied finite potential difference. The potential drop profile and induced electronic current (and therefore the conductance) are obtained from first principles.

The method takes into account the atomic structure of both the nanoscale structure and the semi-infinite electrodes through which the potential is applied. Non-equilibrium Green's function techniques are used to calculate the quantum conductance. Here we apply the method to the study of the electronic transport in wires of gold and silver with atomic thickness.

We show the results of our calculations, and compare with some of the abundant experimental data on these systems.