Ps. Damle et al., Unified description of molecular conduction: From molecules to metallic wires - art. no. 201403, PHYS REV B, 6420(20), 2001, pp. 1403
We describe a rigorous and yet computationally simple way of calculating co
nductance properties of molecular conductors, using self-energy matrices to
partition the overall structure into a molecular device and contacts. The
standard methods of quantum chemistry are combined self-consistently with a
nonequilibrium Green's function formalism to describe transport in an open
system under bias. We employ our method to demonstrate the transition betw
een two limiting cases of molecular conduction: metallic conduction in a go
ld nanowire and resonant conduction in a phenyl dithiol molecule.