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67. 


A wave function based ab initio nonequilibrium Green function approach to charge transport



M. Albrecht, B. Song, A. Schnurpfeil

Journal of Applied Physics 100, 013702 (2006)

We present an ab initio nonequilibrium 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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doi absolute link10.1063/1.2208297
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publisher site (ISSN:1089-7550)
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