Self-interaction errors in density-functional calculations of electronic transport.


Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Toher, C; Filippetti, A; Sanvito, S; Burke, K

Published Date

  • September 29, 2005

Published In

Volume / Issue

  • 95 / 14

Start / End Page

  • 146402 -

PubMed ID

  • 16241675

Pubmed Central ID

  • 16241675

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/physrevlett.95.146402


  • eng