Prefer a chat interface with context about you and your work?
A wave function based <b> <i>ab initio</i> </b> nonequilibrium Green’s function approach to charge transport
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 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. …