Journal
PHYSICAL REVIEW LETTERS
Volume 95, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.95.146402
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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.
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