Benchmark density functional theory calculations for nanoscale conductance

Mikkel Strange, Iben Sig Buur Bækgaard, Kristian Sommer Thygesen, Karsten Wedel Jacobsen

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Abstract

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIESTA which applies an atomic orbital basis set. All calculations have been converged with respect to the supercell size and the number of k(parallel to) points in the surface plane. For all systems we find that the SIESTA transmission functions converge toward the plane-wave result as the SIESTA basis is enlarged. Overall, we find that an atomic basis with double zeta and polarization is sufficient (and in some cases, even necessary) to ensure quantitative agreement with the plane-wave calculation. We observe a systematic downshift of the SIESTA transmission functions relative to the plane-wave results. The effect diminishes as the atomic orbital basis is enlarged; however, the convergence can be rather slow.
Original languageEnglish
JournalJournal of Chemical Physics
Volume128
Issue number11
Pages (from-to)114714
ISSN0021-9606
DOIs
Publication statusPublished - 2008

Bibliographical note

Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • TRANSPORT-PROPERTIES
  • MOLECULAR JUNCTIONS
  • INTERFACE
  • 1ST-PRINCIPLES CALCULATION
  • FORMALISM
  • SURFACES
  • ELECTRON-TRANSPORT
  • PSEUDOPOTENTIALS

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