Abstract:
Strongly correlated nanoscopic systems such as transition metal atoms and organometallic molecules adsorbed on metal surfaces have exhibited fascinating physical features, which may lead to novel applications in nanoelectronics, spintronics, quantum information storage and processing, etc. From the theoretical perspective, the magnetic atoms of primary interest may be viewed as open systems, and the surrounding environment such as the metal substrate plays the roles of heat bath and electron reservoir. Accurate characterization of the system-environment coupling is thus a key to understand the strong electron correlation effects. However, this has remained rather challenging, particularly for making a direct comparison to experimental measurement at a quantitative level. In this talk, I will present our recent efforts on the development of a hybrid approach, which combines quantum chemistry methods (density functional theory and high-level ab initio methods) with a quantum dissipation theory (hierarchical equations of motion) method, to achieve first-principles-based study of strong correlation effects in complex nanoscopic systems such as adsorbed molecular magnets.
Biography:
Xiao Zheng received his Ph.D. from The University of Hong Kong, China, in 2007 under the supervision of Prof. GuanHua Chen. He was a postdoc with Prof. YiJing Yan at Hong Kong University of Science and Technology, China. In 2008 he went to Duke University, United States, to work with Prof. Weitao Yang, first as a visiting scholar and then as a postdoctoral research associate. In 2010 he joined the National Laboratory for Physical Sciences at the Microscale, USTC, China, and is now a Professor of Chemical Physics. His research interests include development of quantum dissipation theory methods, density functional theory methods, and first-principles simulation methods for complex systems.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai