title: Simple and efficient way of speeding up transmission calculations with k-point sampling.
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.
authors.affiliation: Center for Nanostructured Graphene (CNG), Department of Micro- and Nanotechnology (DTU Nanotech), Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
authors.forename: Jesper Toft
authors.initials: JT
authors.lastname: Falkenberg
authors.affiliation: Center for Nanostructured Graphene (CNG), Department of Micro- and Nanotechnology (DTU Nanotech), Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
authors.forename: Mads
authors.initials: M
authors.lastname: Brandbyge
keywords: density functional theory; electronic conductance; interpolation; post-processing; shortest-path