Condensed-Matter Simulation

We reviewed recent advancements in theoretical simulations of condensed matter, particularly focusing on the solid-state solvation effect in organic light-emitting diodes ( OLEDs ). We introduced basic concepts and discussed excited state properties that are closely relevant to high-performance OLED from the perspectives of OLED structure, morphology, and photoluminescence (PL) properties. Topics included energy levels of dimers, bimolecular arrangement models, aggregate types, molecular orientation, solid-state solvation simulations, and charge–carrier mobility modeling. Meanwhile, we also briefly covered theories of multiscale simulations based on first-principle electronic structure methods, force-field methods, statistical mechanisms, and continuum theories. We described the prospect of future opportunities in developing efficient and robust theoretical tools to accelerate the discovery of novel OLED materials.