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.
@article{arxiv.cond-mat/0506244,
title = {Self-interaction errors in density functional calculations of electronic transport},
author = {C. Toher and A. Filippetti and S. Sanvito and Kieron Burke},
journal= {arXiv preprint arXiv:cond-mat/0506244},
year = {2009}
}
Comments
4 pages. Also available at http://www.smeagol.tcd.ie