An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine
Materials Science
2007-05-23 v1 Strongly Correlated Electrons
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 full ab initio 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. Our procedure is demonstrated for a dithiolethine molecule between silver electrodes. The main conducting channel is identified and the full current-voltage characteristic is calculated.
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Cite
@article{arxiv.cond-mat/0510211,
title = {An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine},
author = {Alexander Schnurpfeil and Bo Song and Martin Albrecht},
journal= {arXiv preprint arXiv:cond-mat/0510211},
year = {2007}
}
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2 figures