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Journal article ยท Preprint article

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

Edited by Pauly, Fabian

From

Center for Nanostructured Graphene, Centers, Technical University of Denmark1

Department of Micro- and Nanotechnology, Technical University of Denmark2

Theoretical Nanoelectronics, Department of Micro- and Nanotechnology, Technical University of Denmark3

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
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

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