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Publication

Title:Efficient Atomic Self-Interaction Correction Scheme for Nonequilibrium Quantum Transport
Authors:C. Toher and S. Sanvito, 2007
Abstract: Density-functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. As a consequence, insulating molecules in weak contact with metallic electrodes erroneously form highly conducting junctions. 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 transport code Smeagol and applied to the prototypical case of benzene molecules and gold electrodes. The 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.
ICHEC Project:Transport properties of organic macromolecules: modeling at the boundaries between biology and nano-electronics
Publication:Phys. Rev. Lett. 99, 056801 (2007)
URL: http://link.aps.org/doi/10.1103/PhysRevLett.99.056801
Keywords: self interaction, SIC
Status: Published

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