Dataset of electron-phonon coupling calculations for graphene using DFTBephy

This dataset accompanies the publication titled "DFTBephy: A DFTB-based Approach for Electron-Phonon Coupling Calculations". The ZIP file contains results for graphene obtained with DFTBephy for different parametrizations (matsci, mio and 3ob) and one SCC calculation (matsci-scc). The corresponding directories contain the optimized unit-cell (geo_end.gen), the electronic band-structure and phonon dispersion along a band-path (path_el_bandstructure.json and path_ph_bandstructure.json), the (square of the) electron-phonon coupling matrix close to the K-point (el-ph-Nq200-K.hdf5), and the electronic life-times on a k-mesh (relaxation-times-fine.hdf5).本数据集配套刊发于题为《DFTBephy：一种基于密度泛函紧束缚 (DFTB)的电子-声子耦合 (Electron-Phonon Coupling)计算方法》的学术论文。该ZIP压缩包包含了使用DFTBephy针对不同参数化方案（matsci、mio及3ob）以及一次自洽电荷 (SCC)计算（matsci-scc）得到的石墨烯相关计算结果。各对应目录中包含：优化后的晶胞文件（geo_end.gen）、沿指定能带路径的电子能带结构与声子色散数据（path_el_bandstructure.json与path_ph_bandstructure.json）、K点附近的电子-声子耦合矩阵元平方数据（el-ph-Nq200-K.hdf5），以及k网格下的电子弛豫寿命数据（relaxation-times-fine.hdf5）。