Self-interaction errors in density-functional calculations of electronic transport.
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.
Toher
C
C
School of Physics, Trinity College, Dublin 2, Ireland.
Filippetti
A
A
Sanvito
S
S
Burke
Kieron
K