Transport properties of molecular junctions from many-body perturbation theory

Details Transport properties of molecular junctions from many-body perturbation theory Transport properties of molecular junctions from many-body perturbation theory

2011-02-09

arxiv.org/abs/1102.1880v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

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.

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