title: Self-interaction errors in density-functional calculations of electronic transport.
abstract: 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.
authors.affiliation: School of Physics, Trinity College, Dublin 2, Ireland.
authors.forename: C
authors.initials: C
authors.lastname: Toher
authors.forename: A
authors.initials: A
authors.lastname: Filippetti
authors.forename: S
authors.initials: S
authors.lastname: Sanvito
authors.forename: Kieron
authors.initials: K
authors.lastname: Burke