The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues, which is the standard procedure for quasiparticle calculations within MBPT, is found not to affect noticeably the zero-bias conductance. To reduce it and so improve the agreement with the experiments, the wavefunctions also need to be updated by including the non-diagonal elements of the self-energy operator.
@article{arxiv.1102.1880,
title = {Transport properties of molecular junctions from many-body perturbation theory},
author = {T. Rangel and A. Ferretti and P. E. Trevisanutto and V. Olevano and G. -M. Rignanese},
journal= {arXiv preprint arXiv:1102.1880},
year = {2015}
}