Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport

Details Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport

2006-11-23

arxiv.org/abs/cond-mat/0611617v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

4 pages, 5 figures

Scientific paper

10.1103/PhysRevLett.99.056801

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.

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