报告内容摘要：

Energy materials are at the heart of various renewable energy technologies that are revolutionizing our future. I will touch upon two renewable energy applications where the fundamental understanding of novel materials from first-principles is of crucial importance. In the area of photovoltaics, we have developed a large-scale time dependent density functional theory which can predict electronic excitations from first-principles. Using this method, we have studied the fundamental physical problems underlying photoexcitation in organohalide perovskites. Next, I will present a computational strategy to rapid screen and design novel catalysts for fuel cell applications. We have developed a multiscale method to predict catalytic activity of core/shell nanoparticles for oxygen reduction reaction.

报告人简介：

Dr. Xu Zhang is now an assistant Professor in California State University Northridge (He also obtained his Postdoc degree there). He received his PhD degree from Tsinghua University. He focuses on first-principles modeling and design of novel materials in the fields of photovoltaics, plasmonics, catalysis and mechanics for energy and mechanical applications. He has developed multiscale quantum mechanics/molecular mechanics method and large-scale time dependent density functional theory method to study both the ground state and excited state phenomena in materials science.

欢迎广大老师和同学们参加！