Detail:
Abstract: 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 my group’s recent studies will be discussed to illustrate how computational methods can be used to understand and design functional energy materials, including PV absorber materials; materials for H2 production through photoelectrochemical (PEC) water splitting; energy storage materials; and materials for solid state lighting. Biosketch: Prof. Su-Huai Weireceived his B.S. in Physics from Fudan University in 1981 and Ph.D. from the College of William and Mary in 1985. He joined the National Renewable Energy Laboratory in 1985 and was a Laboratory Fellow and Group Manager of the Theoretical Materials Science Group before he joined the Beijing Computational Science Research Center in 2015 as Head of the Materials and Energy Division through the China National “Thousand Talent Program”. His research is focused on developing electronic structure theory of materials, especially for semiconductors and energy related materials and applications. He has published more than 450 papers in leading scientific journals, including 68 in Physical Review Letters with an H index of 94. He is a Fellow of both of the American Physical Society and the Materials Research Society.
