Nonequilibrium quantum transport in fully interacting single-molecule junctions

Using nonequilibrium Green's functions, we derive a formula for the electron current through a lead-molecule-lead nanojunction where the interactions are not restricted to the central region, but are spread throughout the system, including the leads and the lead-molecule interfaces. The current expression consists of two sets of terms. The first set corresponds to a generalized Meir and Wingreen expression where the leads' self-energies are renormalized by the interactions crossing at the molecule-lead contacts. The second set corresponds to inelastic scattering events in the leads arising from any arbitrary interaction, including electron-electron and electron-phonon coupling, treated beyond mean-field approximations. Using different levels of approximation, we are able to recover well-known expressions for the current. We also analyze how practical calculations can be performed with our formalism by using the new concept of generalized embedding potentials.