Asymptotic self-consistency in quantum transport calculations

Ab initio simulations of quantum transport commonly focus on a central region which is considered to be connected to infinite 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 Δϕ is effectively being approximated by the difference between electrochemical potentials Δμ, and that this approximation is incompatible with asymptotic charge neutrality. In a test calculation for a simple metal-vacuum-metal junction, we find significant errors in the nonequilibrium properties calculated with this approximation, in the limit of small vacuum gaps. We provide a scheme by which these errors may be corrected.