The First-Principles Computational Materials Science Group is theoretically exploring the structures and properties of electronic and optoelectronic functional materials and simulating fundamental processes. To this end, a series of computational methods and modelling techniques are developed based on first-principles density-functional theory. Main objects of our theoretical study are materials systems for green-energy production, storage, and utilization, as well as other optoelectronic applications such as light emitting. Pertinent problems involve chemistry, physics, and materials science with energy conversion as the major concern.
Recently our major topics are about halide perovskites and related material systems as well as oxide perovskites. We are also motivated to database-driven materials science aiming to handel the structural disorder nature of these types of complex materials. See "Research" for more details.