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

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.本仓库为配套学术论文提供补充数据：《预测半导体性质时采用非自洽Kohn-Sham轨道（non-self-consistent Kohn-Sham orbitals）的杂化泛函（hybrid functionals）精度》，作者为J. M. Skelton、D. S. D. Gunn、S. Metz及S. C. Parker，发表于《化学理论与计算杂志（Journal of Chemical Theory and Computation）》（2020年），DOI：10.1021/acs.jctc.9b01218。 本研究探讨了采用非自洽与部分自洽计算方法开展电子结构计算（electronic-structure calculations）以预测各类材料性质的精度。研究针对16种四面体半导体（即C、Si、Ge、AlP、AlAs、AlSb、GaP、GaAs、GaSb、InP、InAs、InSb、ZnS、ZnSe、ZnTe及CdTe）完成了全面的基准计算，并针对过渡金属氧化物CoO与NiO开展了额外测试。 本仓库公开了本研究中所有计算的完整数据集，具体包括： * 计算得到的带隙（bandgaps）； * 计算得到的原子投影电子态密度（atom-projected electronic density of states）、电子能带色散（electronic band dispersions）、介电函数（dielectric functions）及高频介电常数（high-frequency dielectric constants）； * 计算得到的能量-体积曲线（energy/volume curves）； * 采用维也纳从头算模拟包（Vienna Ab initio Simulation Package，简称VASP）进行计算的输入文件与参考输出文件。 如需了解本研究中计算的完整细节，请参阅已发表论文及配套的详细补充材料。本仓库附带的README文件简要概述了仓库内文件的格式与内容，并提供了进一步文档的链接。