Accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors

Data for: Accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors. Folder: SiV_q-1_D3d. Input and output files and spin density for the negatively charged SiV in diamond in D3d symmetry (Quantum-Espresso). Folder: SiV_q-1_C2h. HSE and DMC spin densities of the negatively charged SiV in diamond in C2h symmetry (Gaussian .cube).关联数据集：HSE杂化泛函（HSE hybrid functional）描述半导体多电子相互作用与电荷局域化的准确性。 文件夹：SiV_q-1_D3d。收录金刚石中具有D3d对称性的带负电硅空位（SiV）的输入文件、输出文件及自旋密度数据，基于Quantum-Espresso程序生成。 文件夹：SiV_q-1_C2h。收录金刚石中具有C2h对称性的带负电SiV的HSE杂化泛函与扩散蒙特卡洛（DMC, Diffusion Monte Carlo）自旋密度数据，采用Gaussian .cube格式存储。