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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
Descripción
Sumario: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.