Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport.


Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Toher, C; Sanvito, S

Published Date

  • August 2007

Published In

Volume / Issue

  • 99 / 5

Start / End Page

  • 056801 -

PubMed ID

  • 17930775

Pubmed Central ID

  • 17930775

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/physrevlett.99.056801


  • eng