We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the $GW$ approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic structure into a nonequilibrium Green’s function theory framework. We use an equilibrium non-self-consistent $G^0{W}^0$ self-energy considering both full non-Hermiticity and dynamical effects. The method is applied to a real system, a gold monoatomic chain. With respect to DFT results, the conductance profile is modified and reduced by the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristics appear to be in agreement with experimental results.

• Received 14 November 2006

DOI:https://doi.org/10.1103/PhysRevB.75.075102