PRL-95-146402-05
 

Self-interaction errors in density functional calculations of electronic transport

C. Toher, A. Filippetti, Sanvito and Kieron Burke

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.