Phys. Rev. Lett. 95, 146402 (2005) [4 pages]Self-Interaction Errors in Density-Functional Calculations of Electronic TransportReceived 9 June 2005; published 29 September 2005 All density-functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction (SIC) opens conduction gaps in I-V characteristics that otherwise are predicted metallic, as in the case of the prototype Au/ditholated-benzene/Au junction. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.95.146402
DOI:
10.1103/PhysRevLett.95.146402
PACS:
71.15.Mb, 72.10.Bg, 73.63.−b
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.