dc conductance of molecular wires

Inspired by the work of Kamenev and Kohn Phys. Rev. B 63 155304 (2001), we present a general discussion of the two-terminal dc conductance of molecular devices within the framework of time dependent current-density functional theory in the linear response regime. We derive a formally exact expression for the adiabatic conductance. For junctions made of long molecular chains that can be either metallic or insulating, we derive the exact asymptotic behavior of the adiabatic conductance as a function of the chain’s length. Our results follow from the analytic structure of the bands of a periodic molecular chain and a compact expression for the Green’s functions. In the case of an insulating chain, not only do we obtain the exponentially decaying factors, but we also obtain the corresponding amplitudes, which depend very sensitively on the electronic properties of the contacts. We illustrate the theory by a numerical study of a simple insulating structure connected to two metallic jellium leads.