A wave function based ab initio nonequilibrium Green function approach to charge transport
Journal of Applied Physics 100, 013702 (2006).
M. Albrecht, B. Song, and A. Schnurpfeil.
Journal DOI: https://doi.org/10.1063/1.2208297

We present an ab initiononequilibrium approach to calculate the current across a molecular junction. The method rests upon 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.

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©10.1063/1.2208297
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A wave function based ab initio nonequilibrium Green function approach to charge transport
Journal of Applied Physics 100, 013702 (2006).
M. Albrecht, B. Song, and A. Schnurpfeil.
Journal DOI: https://doi.org/10.1063/1.2208297

We present an ab initiononequilibrium approach to calculate the current across a molecular junction. The method rests upon 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.

Cover
©10.1063/1.2208297
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Involved Scientists