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cond-mat.mtrl-sci2005
A wave function based ab initio non-equilibrium Green's function approach to charge transport
Martin Albrecht, Bo Song, Alexander Schnurpfeil
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 reg…
cond-mat.mtrl-sci2005
Charge Transport Properties of Molecular Junctions built from Dithiol Polyenes
Alexander Schnurpfeil, Martin Albrecht
We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximati…
cond-mat.mtrl-sci2005
An ab initio non-equilibrium Green's function approach to charge transport: dithiolethine
Alexander Schnurpfeil, Bo Song, Martin Albrecht
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…