Self-interaction errors in density functional calculations of electronic transport

C. Toher; A. Filippetti; S. Sanvito; Kieron Burke

doi:10.1103/physrevlett.95.146402

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Self-interaction errors in density functional calculations of electronic transport

C. Toher·A. Filippetti·S. Sanvito·Kieron Burke

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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.

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C. Toher, A. Filippetti, S. Sanvito, Kieron Burke. 2005-06-10. Self-interaction errors in density functional calculations of electronic transport. https://doi.org/10.1103/physrevlett.95.146402

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