Simple and efficient way of speeding up transmission calculations with k-point sampling
Source abstract
Abstract
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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Research context
OpenAlex topics: Molecular Junctions and Nanostructures · Graphene research and applications · Electrochemical Analysis and Applications
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References (17)
Show source-provided references
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