Gao Siyu, Liu Xingyu, Luo Yiqun, Wang Xiaopeng, Zhao Kaiji, Chang Vincent, Schatschneider Bohdan, Marom Noa
Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, PA, 15213, USA.
Department of Physics, Carnegie Mellon University, Pittsburgh, PA, 15213, USA.
Sci Data. 2025 Apr 23;12(1):679. doi: 10.1038/s41597-025-04959-0.
The excited-state properties of molecular crystals are important for applications in organic electronic devices. The GW approximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset of GW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the first GW+BSE dataset for molecular crystals. The data records include the GW quasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT and GW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.
分子晶体的激发态性质对于有机电子器件的应用至关重要。GW近似和贝叶斯-萨尔皮特方程（GW+BSE）是用于计算具有周期性边界条件的晶体固体激发态性质的最先进方法。我们展示了PAH101数据集，该数据集包含了101种多环芳烃（PAH）分子晶体的GW+BSE计算结果，每个晶胞中原子数最多可达约500个。据我们所知，这是首个关于分子晶体的GW+BSE数据集。数据记录包括GW准粒子能带结构、基本带隙、静态介电常数、第一单重态激子能量（光学带隙）、第一三重态激子能量、介电函数以及沿三个晶格向量偏振的光的光吸收光谱。该数据集可用于：（i）发现具有所需电子/光学性质的材料；（ii）识别密度泛函理论（DFT）与GW+BSE量之间的相关性；（iii）训练机器学习模型以助力材料发现工作。
