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Related Experiment Videos

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

C Toher1, A Filippetti, S Sanvito

  • 1School of Physics, Trinity College, Dublin 2, Ireland.

Physical Review Letters
|October 26, 2005
PubMed
Summary

Continuous approximations in density-functional calculations incorrectly predict metallic transport for insulating molecules. Atomic self-interaction correction (SIC) accurately opens conduction gaps, correcting these erroneous predictions for molecular junctions.

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Area of Science:

  • Computational physics
  • Materials science
  • Quantum chemistry

Background:

  • Density-functional calculations commonly use continuous approximations for exchange-correlation.
  • These approximations lack derivative discontinuity, leading to inaccurate predictions of molecular conductivity.
  • Insulating molecules are erroneously predicted as metallic conductors.

Purpose of the Study:

  • To address the limitations of continuous approximations in density-functional theory for molecular transport.
  • To introduce and evaluate a computationally efficient method for correcting erroneous metallic predictions.
  • To accurately model the electronic transport properties of molecular junctions.

Main Methods:

  • Employed density-functional calculations.

Related Experiment Videos

  • Implemented a computationally undemanding atomic self-interaction correction (SIC).
  • Analyzed the current-voltage (I-V) characteristics of a prototype Au/dithiolated-benzene/Au junction.

    • Main Results:

    • The atomic self-interaction correction (SIC) successfully opened conduction gaps in the I-V characteristics.
    • Calculations corrected the erroneous prediction of metallic transport for insulating molecules.
    • Accurate modeling of molecular junctions was achieved, as demonstrated by the prototype system.

    Conclusions:

    • Atomic self-interaction correction (SIC) is a viable and efficient method to improve the accuracy of density-functional calculations for molecular transport.
    • This approach corrects a fundamental limitation in standard density-functional approximations.
    • Accurate prediction of electronic transport in molecular systems is crucial for future nanoelectronic applications.