Dong Hui Zhang

Born 1967, in Zhejiang, China.

Distinguished Professor, State Key Laboratory of Chemical Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, China.

Email:zhangdh@dicp.ac.cn
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Young Scientist Award, Singapore National Academy of Science, 2000; National Science Award of Singapore, 2003; Collaboration Fund Award for Young Oversea Chinese Scholars, NSFC, China, 2003; Outstanding Young Scholar Fund, NSFC, China 2006; Cunhao Zhang Young Scientist Award for Chemical Reaction Dynamics, Chinese Chemical Society, 2007; First-Class Science and Technology Award of Liaoning Province, China, 2013; Second-Class National Natural Science Award of China, 2014; Elected to Chinese Academy of Sciences, 2017; Fukui Medal of Asia-Pacific Association of Theoretical & Computational Chemists, 2022

Author of:

Important Contributions:

• Developed efficient numerical algorithms to extend the time-dependent wave packet method from triatomic systems to polyatomic systems, opening the door to quantum mechanical studies of chemical reactions involving more than three atoms in full dimensions. Now the method has been used to solve the H+CH4 reaction scattering problem in full 12 dimensions. Introduced the concept of transition state wave packet by launching wave packet in transition state region to reduce the number of initial wave packets to be propagated to calculate thermal rate constants.
• Developed the time-dependent wave packet methods to calculate state-to-state differential cross sections for four-atom reactions in full six dimensions, and for X+CH4 reactions in eight dimensions by restricting the non-reacting CH3 group to C3V symmetry, making it feasible to compare theory and experiment directly at the state-to-state level for polyatomic reactions.
• Proposed a systematic scheme to construct accurate potential energy surfaces (PES) for molecular systems efficiently using neural network (NN) fitting based on pointwise ab initio energies, and introduced divergence-free derivative couplings to facilitate the NN fitting near conical intersections, which has largely solved the NN fitting problem for accurate adiabatic/diabatic PESs for molecular systems.
• Introduced the concept of fundamental invariants (FI) to deal with the permutation symmetry of identical atoms in NN fitting of ab initio energies, and developed new algorithms to generate FI with increasingly high efficiency, making it possible to fit highly accurate PESs for molecular systems with more than 20 atoms.
• In close collaboration with experiments, uncovered many interesting dynamical phenomena in chemical reactions, such as dynamical resonances, geometric phase effects, quantum interferences, and reactivity oscillations in polyatomic heavy-light-heavy reactions.