Simple and efficient way of speeding up transmission calculations with k-point sampling

Jesper Toft Falkenberg, Mads Brandbyge

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Abstract

The transmissions as functions of energy are central for electron or phonon transport in the Landauer transport picture. We suggest a simple and computationally "cheap" post-processing scheme to interpolate transmission functions over k-points to get smooth well-converged average transmission functions. This is relevant for data obtained using typical "expensive" first principles calculations where the leads/electrodes are described by periodic boundary conditions. We show examples of transport in graphene structures where a speed-up of an order of magnitude is easily obtained.
Original languageEnglish
JournalBeilstein Journal of Nanotechnology
Volume6
Pages (from-to)1603-1608
Number of pages6
ISSN2190-4286
DOIs
Publication statusPublished - 2015

Bibliographical note

This is an Open Access article under the terms of the Creative Commons Attribution License

Keywords

  • Density functional theory
  • Electronic conductance
  • Interpolation
  • Post-processing
  • Shortest-path

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