Asymptotic self-consistency in quantum transport calculations

Abstract

Ab-initio simulations of quantum transport commonly focus on a central region which is considered to be connected to infinite, periodic leads through which the current flows. The electronic structure of these distant leads is normally obtained from an equilibrium calculation, ignoring the self-consistent response of the leads to the current. We examine the consequences of this, and show that the electrostatic potential is effectively being approximated by the difference between electrochemical potentials and that this approximation is incompatible with asymptotic charge neutrality. In a test calculation for a simple metal-vacuum-metal junction, we find large errors in the non-equilibrium properties calculated with this approximation, in the limit of small vacuum gaps. We provide a simple scheme by which these errors may be corrected.