PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals.

ABSTRACT: 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 absorp

SUBMITTER: Gao S 

PROVIDER: S-EPMC12019249 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature