Data for: Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors

Published: 23 February 2021| Version 1 | DOI: 10.17632/fjmkmskzvh.1
Jonathan Skelton,
David Gunn,
Sebastian Metz,
Stephen Parker


This repository provides additional data to accompany the paper: "Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors" J. M. Skelton, D. S. D. Gunn, S. Metz and S. C. Parker Journal of Chemical Theory and Computation (2020), DOI: 10.1021/acs.jctc.9b01218 This article investigates the accuracy of electronic-structure calculations using non-self-consistent and partially-self-consistent calculations for predicting a variety of material properties. A comprehensive set of benchmark calculations are performed on a set of sixteen tetrahedral semiconductors, viz. C, Si, Ge, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, ZnS, ZnSe, ZnTe, and CdTe, with additional tests carried out on the transition-metal oxides CoO and NiO. This repository makes available a full set of data from these calculations, including: * Calculated bandgaps; * Calculated atom-projected electronic density of states, electronic band dispersions, dielectric functions and high-frequency dielectric constants; * Calculated energy/volume curves; and * Input files and reference output files from calculations using the Vienna Ab initio Simulation Package (VASP) code. For full details of the calculations performed in this work, users are referred to the published article and comprehensive supporting information. A brief overview of the format and content of the files in the repository and links to further documentation are given in the included README file.



University of Bath, Fraunhofer-Institut fur Solare Energiesysteme, Science and Technology Facilities Council, The University of Manchester


Hybrid Functionals, Dielectric Property, Density Functional Theory, Electronic Structure, Electronic Band Structure