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Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport.

C Toher1, S Sanvito

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

Physical Review Letters
|October 13, 2007
PubMed
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We developed a self-interaction correction scheme to accurately model electronic transport in molecular junctions. This method corrects errors in density-functional theory, leading to more reliable predictions of electrical conductivity for molecular systems.

Area of Science:

  • Computational Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Density-functional theory (DFT) calculations for electronic transport suffer from self-interaction errors.
  • These errors lead to inaccurate predictions of conductivity in molecular junctions, particularly for insulating molecules.

Purpose of the Study:

  • To introduce a computationally efficient, self-consistent self-interaction correction (SIC) scheme.
  • To address the limitations of local exchange and correlation functionals in electronic transport calculations.

Main Methods:

  • Implementation of a novel SIC scheme within the SMEAGOL transport code.
  • Application to benzene molecules in contact with gold electrodes as a model system.

Main Results:

Related Experiment Videos

  • The corrected Kohn-Sham highest occupied molecular orbital aligns with the molecular ionization potential.
  • The energy levels are shifted away from the electrode Fermi energy, reducing erroneous conduction.
  • Simulated low-bias current shows significantly improved agreement with experimental data.

Conclusions:

  • The developed SIC scheme accurately describes electronic transport in molecular junctions.
  • This method provides a reliable and computationally feasible approach for studying molecular electronics.