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 characteristics that otherwise are predicted metallic, as in the case of the prototype junction.
- Received 9 June 2005
DOI:https://doi.org/10.1103/PhysRevLett.95.146402
©2005 American Physical Society