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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 functi...

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Detalles Bibliográficos
Autores principales: Falkenberg, Jesper Toft, Brandbyge, Mads
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Beilstein-Institut 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4578408/
https://www.ncbi.nlm.nih.gov/pubmed/26425412
http://dx.doi.org/10.3762/bjnano.6.164
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author Falkenberg, Jesper Toft
Brandbyge, Mads
author_facet Falkenberg, Jesper Toft
Brandbyge, Mads
author_sort Falkenberg, Jesper Toft
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description 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.
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spelling pubmed-45784082015-09-30 Simple and efficient way of speeding up transmission calculations with k-point sampling Falkenberg, Jesper Toft Brandbyge, Mads Beilstein J Nanotechnol Full Research Paper 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. Beilstein-Institut 2015-07-24 /pmc/articles/PMC4578408/ /pubmed/26425412 http://dx.doi.org/10.3762/bjnano.6.164 Text en Copyright © 2015, Falkenberg and Brandbyge https://creativecommons.org/licenses/by/2.0https://www.beilstein-journals.org/bjnano/termsThis is an Open Access article under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The license is subject to the Beilstein Journal of Nanotechnology terms and conditions: (https://www.beilstein-journals.org/bjnano/terms)
spellingShingle Full Research Paper
Falkenberg, Jesper Toft
Brandbyge, Mads
Simple and efficient way of speeding up transmission calculations with k-point sampling
title Simple and efficient way of speeding up transmission calculations with k-point sampling
title_full Simple and efficient way of speeding up transmission calculations with k-point sampling
title_fullStr Simple and efficient way of speeding up transmission calculations with k-point sampling
title_full_unstemmed Simple and efficient way of speeding up transmission calculations with k-point sampling
title_short Simple and efficient way of speeding up transmission calculations with k-point sampling
title_sort simple and efficient way of speeding up transmission calculations with k-point sampling
topic Full Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4578408/
https://www.ncbi.nlm.nih.gov/pubmed/26425412
http://dx.doi.org/10.3762/bjnano.6.164
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