Simple and efficient way of speeding up transmission calculations with k-point sampling
Jesper Toft Falkenberg1, Mads Brandbyge1
1Center for Nanostructured Graphene (CNG), Department of Micro- and Nanotechnology (DTU Nanotech), Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
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.
More Related Videos
12:05A Simple, Robust, and High Throughput Single Molecule Flow Stretching Assay Implementation for Studying Transport of Molecules Along DNA
Published on: October 1, 2017
11:43Easy Measurement of Diffusion Coefficients of EGFP-tagged Plasma Membrane Proteins Using k-Space Image Correlation Spectroscopy
Published on: May 10, 2014
Related Concept Videos
Fast Decoupled and DC Powerflow
Fast Fourier Transform
The computational efficiency of the FFT becomes...
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation
On...
Sampling Methods: Overview
In analytical chemistry, the choice of...
Sampling Theorem
The Power Flow Problem and Solution
