  Density functional theory calculations of electronic transport based on local
exchange and correlation functionals contain self-interaction errors. These
originate from the interaction of an electron with the potential generated by
itself and may be significant in metal-molecule-metal junctions due to the
localized nature of the molecular orbitals. As a consequence, insulating
molecules in weak contact with metallic electrodes erroneously form highly
conducting junctions, a failure similar to the inability of local functionals
of describing Mott-Hubbard insulators. Here we present a fully self-consistent
and still computationally undemanding self-interaction correction scheme that
overcomes these limitations. The method is implemented in the Green's function
non-equilibrium transport code Smeagol and applied to the prototypical cases of
benzene molecules sandwiched between gold electrodes. The self-interaction
corrected Kohn-Sham highest occupied molecular orbital now reproduces closely
the negative of the molecular ionization potential and is moved away from the
gold Fermi energy. This leads to a drastic reduction of the low bias current in
much better agreement with experiments.
