Abstract:
Quantum decoherence is a fundamental concept in quantum mechanics. One of the unresolved problems in physics is how to correctly characterize the correlation between quantum and classical subsystems. Quantum decoherence is closely related to this issue. Although traditional mixed quantum-classical dynamics methods have been widely used, it is still difficult to properly describe the complex quantum decoherence. In principle, starting from fully quantum dynamics, mixed quantum-classical trajectories can be defined, gradually considering quantum-classical correlations. Based on trajectory branching and intrinsic self-consistency, we have developed a new theoretical framework for mixed quantum-classical dynamics and proposed a self-consistent trajectory analysis method for the density matrix. The new methods have been systematically benchmarked in a series of standard model systems, and the spatial distribution and temporal evolution of populations and coherence closely resemble the results obtained from exact quantum dynamics. This lays the foundation for understanding nonadiabatic dynamics in complex systems and quantum decoherence in quantum computing and many other applications.
Biography:
Linjun Wang graduated from the Special Class for the Gifted Young at the University of Science and Technology of China in 2004. He obtained his Ph.D. from the Institute of Chemistry, Chinese Academy of Sciences in 2009 under the supervision of Professor Zhigang Shuai. Subsequently, he conducted postdoctoral research at University of Mons in Belgium, University of Rochester and University of Southern California in the United States. In 2016, he joined Department of Chemistry at Zhejiang University. He received the National Science Fund for Excellent Young Scholars in 2019, and the Tang Aoqing Award for Theoretical Chemistry from the Chinese Chemical Society in 2021. His primary research interests include the development of nonadiabatic dynamics, statistical mechanics, semiclassical dynamics, and diabatization methods, as well as the study of charge and exciton dynamics mechanisms in functional materials. He has published over 100 papers in journals such as Nat. Photonics, Nat. Commun., Acc. Chem. Res., J. Am. Chem. Soc., J. Chem. Theory Comput., J. Phys. Chem. Lett., and J. Chem. Phys., with a total citation of over 5500.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai