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.
Original language | English |
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Journal | Beilstein Journal of Nanotechnology |
Volume | 6 |
Pages (from-to) | 1603-1608 |
Number of pages | 6 |
ISSN | 2190-4286 |
DOIs | |
Publication status | Published - 2015 |
Bibliographical note
This is an Open Access article under the terms of the Creative Commons Attribution LicenseKeywords
- Density functional theory
- Electronic conductance
- Interpolation
- Post-processing
- Shortest-path