Self-interaction errors in density functional calculations of electronic transport

Details Self-interaction errors in density functional calculations of electronic transport Self-interaction errors in density functional calculations of electronic transport

2005-06-10

arxiv.org/abs/cond-mat/0506244v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

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

Scientific paper

10.1103/PhysRevLett.95.146402

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.

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