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It is well-known that carrier dynamics with the hopping-type mechanism in organic materials is commonly described by rate theories and the dynamics with the band-like behavior in inorganic semiconductors is dealt with by band theories. However, in some novel organic and oxide crystals, where electron-phonon and electronic couplings have a similar order of magnitude, one must use the methods unifying the band-like and hopping-type motions. Focusing on this problem, we have proposed a new method named as hierarchical stochastic Schrödinger equation (HSSE). The HSSE is a kind of numerically exact wavefunction-based approaches for the quantum dynamics simulations in relatively large systems. In this talk, we show the strategy how to obtain the theoretical framework of HSSE and its variety in the real space suitable for organic crystals and in the reciprocal space for inorganic semiconductors. We further present how to combine electronic structure calculations to reveal the dynamics in realistic organic semiconductors, such as exciton energy relaxation, singlet fission, and vibrationally-resolved spectra.
Yi Zhao is Professor of Chemistry in State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, Xiamen University. He received his PhD in Physical Chemistry at Dalian Institute of Chemical Physics, Chinese Academy of Sciences, and Hong Kong University of Science and Technology in 1997. After postdoctoral and visiting studies at Free University-Berlin, UIUC and UC Berkeley, he joined University of Science and Technology of China in 2003 as a professor. In 2004, he visited Institute of Molecular Sciences, Japan, supported by JSPS. In 2008, he moved to Xiamen University. Research of his group focuses on rate theories for adiabatic, nonadiabatic chemical reactions and charge transfer, photo-physics properties of organic functional materials. The proposed novel methods include quantum instanton theory, nonadiabatic transition state theory, Kramers-like theory, hierarchy of stochastic Schrödinger equation, etc.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai