Journal article ยท Preprint article
Simple and efficient way of speeding up transmission calculations with k-point sampling
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.
Language: | English |
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Publisher: | Beilstein-Institut |
Year: | 2015 |
Pages: | 1603-1608 |
ISSN: | 21904286 |
Types: | Journal article and Preprint article |
DOI: | 10.3762/bjnano.6.164 |
ORCIDs: | Falkenberg, Jesper Toft and Brandbyge, Mads |