主 讲 人：中国科学院化学所史强研究员；厦门大学赵仪教授
Quantum dynamics in condensed phase using the non-perturbative hierarchical equations of motion approach
Institute of Chemistry, Chinese Academy of Sciences
The non-perturbative hierarchical equations of motion (HEOM) method has recently developed into an important tool to simulate quantum dynamics in condensed phase. I will present some new progresses on the HEOM method in our group, which includes: (1) New theoretical developments of the HEOM formalism and numerical methods. (2) Applications of the HEOM to charge transfer reactions in condensed phases, especially on charge carrier transport and charge separation in organic molecular semiconductors. (3) Simulation of ultrafast two-dimensional and pump-probe spectroscopy of photosynthetic light-harvesting complexes.
Theoretical simulations of carrier dynamics in organic materials
The carriers in organic materials commonly follow hopping-type motions because of strong carrier-phonon interactions. However, they can also present a band-like behavior in well-performed organic crystals or mixed inorganic-organic materials. Therefore, their dynamics should be described by a unified way covering from band-like to hopping-type motions. Development of such a method for large systems is interesting in theoretical chemistry and still meets a great challenge. Focusing on this problem, we have proposed a time-dependent wavepacket diffusion method. In the method, the effects of carrier-phonon interaction and inter- or intra-molecular electronic couplings are considered as the fluctuations on carrier dynamics. Based on this concept, we have also proposed a rigorous hierarchy of stochastic Schrödinger equation, and the relationship between two methods are built. We further present how to combine electronic structure calculations with these quantum dynamics methods to reveal the carrier dynamics in realistic organic semiconductors, such as exciton energy relaxation and singlet fission.
Prof. Qiang Shi received his Ph.D. at University of Science and Technology of China in 2000. After postdoctoral and visiting studies at University of Michigan and University of Utah, he joined Institute of Chemistry, Chinese Academy of Sciences in 2007. His research interests focus on theoretical studies of chemical dynamics in complex molecular systems such as liquids, surfaces, molecular aggregates, and biological molecules. The goal is to provide a description of fundamental chemical processes in such systems at the atomistic detail. To achieve this goal, His group apply the theory of quantum dynamics and statistical mechanics, aided by computer simulations using modern quantum chemistry and molecular dynamics packages. He is particularly interested in developing new theoretical tools to understand chemical processes where the quantum effect of nuclear dynamics is of the central importance, such as electron and proton transfer reactions, and excited state dynamics. He authored and coauthored more than 50 peer reviewed articles including J. Am. Chem. Soc., Angew. Chem. Int.Ed., Advanced Materials.
Prof. Yi Zhao is Professor of Chemistry in State Key Lab of Physical Chemistry of Solid Surfaces and Dept. of Chemistry, Xiamen University. He received his Ph.D. in Physical Chemistry at Dalian Institute of Chemical Physics, Chinese Academy of Sciences, and Hong Kong University of Science & Technology in 1997. After postdoctoral and visiting studies at Free University Berlin, UIUC and UC Berkeley, he joined University of Science & Technology of China in 2003. In 2004, he visited Institute of Molecular Sciences, Japan supported by JSPS for a year. In 2008, he moved to Xiamen University. Research of his group focuses on rate theories for adiabatic, nonadiabatic chemical reactions, charge transfer dynamics and photophysics processes. He authored and coauthored more than 50 peer reviewed articles.