Real-space finite-difference method for conductance calculations

Petr Khomyakov, G. Brocks

Research output: Contribution to journalArticleAcademicpeer-review

70 Citations (Scopus)


We present a general method for calculating coherent electronic transport in quantum wires and tunnel junctions. It is based upon a real-space high-order finite-difference representation of the single particle Hamiltonian and wave functions. Landauer's formula is used to express the conductance as a scattering problem. Dividing space into a scattering region and left and right ideal electrode regions, this problem is solved by wave function matching in the boundary zones connecting these regions. The method is tested on a model tunnel junction and applied to sodium atomic wires. In particular, we show that using a high-order finite-difference approximation of the kinetic energy operator leads to a high accuracy at moderate computational costs.
Original languageUndefined
Article number195402
Pages (from-to)-
Number of pages13
JournalPhysical review B: Condensed matter and materials physics
Issue number19
Publication statusPublished - 2004


  • IR-47987
  • METIS-219073

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