An ab initio non-equilibrium Green's function approach to charge   transport: dithiolethine
  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. 
Alexander Schnurpfeil, Bo Song, and Martin Albrecht