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 optoelectronic properties that are tuned to specific applications. This approach has now become a vital tool in accelerating scientific discovery of optoelectronic materials. In this talk, selective topics from our recent studies will be discussed to illustrate how computational methods can be used to understand and design functional optoelectronic materials, including solar-electric materials; solar-chemical materials; and transparent conducting materials.

魏苏淮教授简介：
魏苏淮教授现任北京计算科学研究中心讲座教授、材料与能源研究部主任，中组部“千人计划”专家，长江学者讲座教授，国家重点专项首席科学家，美国物理学会会士（APS Fellow），美国材料学会会士（MRS Fellow）。1981年本科毕业于复旦大学。1985年在美国威廉玛丽学院取得理学博士学位后加入了美国可再生能源国家实验室(NREL)，2015年回国前担任NREL的理论研究室主任，实验室Fellow。在半导体缺陷、合金、能带计算、能源材料设计等领域取得了一系列原创性且具有国际影响力的科研成果。已发表SCI论文470余篇，包括70篇PRL。论文引用~45000多次，H因子~105。