Prof. Wei's research is focused on developing electronic structure theory of materials for energy related applications. Prof. Wei is a Fellow of both of the American Physical Society and the Materials Research Society.

Materials design using first-principles techniques is one of the ultimate goals in computational materials science. Recent advances in first-principles electronic structure theory and computing power has enabled us to perform knowledge-based computational design of materials with unique optical, electrical, magnetic, and/or thermal properties that are tuned to specific energy related applications. This approach has now become a vital tool in accelerating scientific discovery of energy materials. In this talk, selective topics from Prof. Wei's group’s recent studies will be discussed to illustrate how computational methods can be used to understand and design functional energy materials, including photovoltaic materials; materials for hydrogen production through photoelectrochemical (PEC) water splitting; and transparent conducting materials.