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We present a novel ab initio non-equilibrium approach to calculate thecurrent across a molecular junction. The method rests on a wave function baseddescription of the central region of the junction combined with a tight bindingapproximation for the electrodes in the frame of the Keldysh Green's functionformalism. In addition we present an extension so as to include effects of thetwo-particle propagator. Our procedure is demonstrated for a dithiolbenzenemolecule between silver electrodes. The full current-voltage characteristic iscalculated. Specific conclusions for the contribution of correlation andtwo-particle effects are derived. The latter are found to contribute about 5%to the current. The order of magnitude of the current coincides withexperiments.Comment: 21 pages, 3 figure

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