Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

摘要: We show that fundamental gaps and optical spectra of molecular solids can be predicted quantitatively nonempirically within the framework time-dependent density functional theory (TDDFT) using recently developed optimally tuned screened range-separated hybrid (OT-SRSH) approach. In this scheme, electronic structure gas-phase molecule is determined by optimal tuning range-separation parameter in a functional. Screening polarization solid state are taken into account adding long-range dielectric screening to form, with modified used perform self-consistent periodic-boundary calculations for crystalline solid. provide comprehensive benchmark accuracy our approach considering X23 set comparing results obtained from TDDFT those many-body perturbation GW-BSE approximation. additionally compare di...