The Atomistic Computational Materials Science Group is theoretically exploring the structures and properties of electronic and optoelectronic functional materials and simulating fundamental processes in related systems. To this end, a series of computational methods and modeling techniques are developed. The hierarchy of our methodology includes density functional theory as the kernel and machine learning as the outfit. Main objectives are materials systems for green-energy production, storage, and utilization, as well as other optoelectronic applications such as light emitting and detection. 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. See "Research" for more details.