An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine

Details An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine

2005-10-10

arxiv.org/abs/cond-mat/0510211v1

Physics

Condensed Matter

Materials Science

2 figures

Scientific paper

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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