A wave function based ab initio non-equilibrium Green's function approach to charge transport
Abstract
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green's function formalism. In addition we present an extension so as to include effects of the two-particle propagator. Our procedure is demonstrated for a dithiolbenzene molecule between silver electrodes. The full current-voltage characteristic is calculated. Specific conclusions for the contribution of correlation and two-particle effects are derived. The latter are found to contribute about 5% to the current. The order of magnitude of the current coincides with experiments.
Cite
@article{arxiv.cond-mat/0512554,
title = {A wave function based ab initio non-equilibrium Green's function approach to charge transport},
author = {Martin Albrecht and Bo Song and Alexander Schnurpfeil},
journal= {arXiv preprint arXiv:cond-mat/0512554},
year = {2009}
}
Comments
21 pages, 3 figures