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

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...

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Bibliographic Details
Published in:Physical review letters 2005-09, Vol.95 (14), p.146402.1-146402.4, Article 146402
Main Authors: TOHER, C, FILIPPETTI, A, SANVITO, S, BURKE, Kieron
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic transport in multilayers, nanoscale materials and structures
Exact sciences and technology
Physics
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Summary: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 (SIC) opens conduction gaps in I-V characteristics that otherwise are predicted metallic, as in the case of the prototype Au/ditholated-benzene/Au junction.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.95.146402