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Benchmark density functional theory calculations for nanoscale conductance.

M Strange1, I S Kristensen, K S Thygesen

  • 1Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, Lyngby, Denmark. strange@fysik.dtu.dk

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|March 26, 2008
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Benchmark calculations show that an atomic orbital basis set with double zeta and polarization in SIESTA is sufficient for accurate Kohn-Sham elastic transmission functions in single-molecule junctions. Convergence towards plane-wave results is observed but can be slow.

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Area of Science:

  • Computational physics and chemistry
  • Condensed matter physics
  • Materials science

Background:

  • Accurate theoretical prediction of electronic transport in single-molecule junctions is crucial for molecular electronics.
  • Density functional theory (DFT) is a common method, but basis set choices can impact results.

Purpose of the Study:

  • To benchmark Kohn-Sham elastic transmission functions for single-molecule junctions.
  • To compare results from plane-wave DFT calculations with those from the SIESTA code using atomic orbital basis sets.
  • To determine the necessary basis set size in SIESTA for quantitative agreement.

Main Methods:

  • Calculated elastic transmission functions for five representative single-molecule junctions.
  • Employed two DFT methods: ultrasoft pseudopotential plane-wave code and SIESTA with atomic orbital basis sets.
  • Ensured convergence with respect to supercell size and k-point sampling.

Main Results:

  • SIESTA transmission functions converge towards plane-wave results as the atomic orbital basis set is enlarged.
  • A double zeta (DZ) and polarization (P) basis set (DZP) is generally sufficient for quantitative agreement.
  • A systematic downshift of SIESTA transmission functions relative to plane-wave results was observed, diminishing with basis set enlargement.

Conclusions:

  • The DZP basis set in SIESTA is adequate for reliable transmission function calculations in single-molecule junctions.
  • Careful basis set selection and convergence testing are essential for accurate DFT-based transport calculations.
  • Further basis set optimization may be needed for highly precise quantitative agreement in some cases.