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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Beilstein-Institut
2015
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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 |
collection | PubMed |
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. |
format | Online Article Text |
id | pubmed-4578408 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | Beilstein-Institut |
record_format | MEDLINE/PubMed |
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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