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Density functional theory calculations of electronic transport based on localexchange and correlation functionals contain self-interaction errors. Theseoriginate from the interaction of an electron with the potential generated byitself and may be significant in metal-molecule-metal junctions due to thelocalized nature of the molecular orbitals. As a consequence, insulatingmolecules in weak contact with metallic electrodes erroneously form highlyconducting junctions, a failure similar to the inability of local functionalsof describing Mott-Hubbard insulators. Here we present a fully self-consistentand still computationally undemanding self-interaction correction scheme thatovercomes these limitations. The method is implemented in the Green's functionnon-equilibrium transport code Smeagol and applied to the prototypical cases ofbenzene molecules sandwiched between gold electrodes. The self-interactioncorrected Kohn-Sham highest occupied molecular orbital now reproduces closelythe negative of the molecular ionization potential and is moved away from thegold Fermi energy. This leads to a drastic reduction of the low bias current inmuch better agreement with experiments.Comment: 4 pages, 5 figure

Efficient Atomic Self-Interaction Correction Scheme for Nonequilibrium Quantum Transport