Published March 28, 2018 | Version v1
Dataset Open

Research data for: "Band Structure Interpolation using Optimized Local Orbitals from Linear-Scaling Density-Functional Theory"

Authors/Creators

  • 1. Imperial College London
  • 2. University of Cambridge
  • 3. University of Warwick

Description

This file was created by Laura E. Ratcliff on 23rd March 2018.  It contains the input files employed for the ONETEP and CASTEP calculations in the above publication.

Directory Listing:

castep/

Contains the input files used to generate the CASTEP reference data.

onetep/

Contains the input files used to generate all of the ONETEP data, where filenames are labelled with the number of repeat CNT units, val (cond) indicates a valence (conduction) calculation and the suffixes follow a similar labelling convention to that employed in the manuscript.

Notes

We acknowledge financial support from the UK Engineering and Physical Sciences Research Council under the following grants: LER under grant EP/P504694/1, NDMH under grant EP/G05567X/1, and LER and PDH under grant EP/J015059/1. The work of GJC was supported by a Nuffield Undergraduate Research Bursary URB/01923/G. PDH acknowledges the support of a Royal Society University Research Fellowship. We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1). Calculations were also performed on the Imperial College High Performance Computing Service.

Files

input_files.zip

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