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26 April 2024

» arxiv » cond-mat/0510211

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An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine
Alexander Schnurpfeil ; Bo Song ; Martin Albrecht ;
Date:	10 Oct 2005
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.
Source:	arXiv, cond-mat/0510211
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