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 greatly improves the agreement with experiment for the prototype Au/dithiolated-benzene/Au junction.

4 pages. Also available at http://www.smeagol.tcd.ie