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

Alexander Schnurpfeil; Bo Song; Martin Albrecht

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

Alexander Schnurpfeil·Bo Song·Martin Albrecht

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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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Alexander Schnurpfeil, Bo Song, Martin Albrecht. 2005-10-10. An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine. https://arxiv.org/abs/cond-mat/0510211

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