Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (1): 119-130.doi: 10.3866/PKU.WHXB201512011

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Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces

Neil-Qiang SU1,Jun CHEN2,Xin XU1,*(),Dong-H. ZHANG2,*()   

  1. 1 Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Key Laboratory of Computational Physical Sciences, Fudan University, Shanghai 200433, P. R. China
    2 State Key Laboratory of Molecular Reaction Dynamics, Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning Province, P. R. China
  • Received:2015-09-30 Published:2016-01-13
  • Contact: Xin XU,Dong-H. ZHANG;
  • Supported by:
    the National Natural Science Foundation of China(91427301, 91221301, 21433009, 21133004);National Key BasicResearch Program of China (973)(2013CB834601, 2013CB834606);Chinese Academy of Sciences


Recent progresses on a new generation density functional XYG3 and the construction of potential energy surfaces using neural networks are reviewed in this article. Using H3 and CH5 systems as illustrative examples, it is concluded that highly reliable dynamics results can be obtained from the combination of electronic structure calculations based on efficient and accurate density functionals and accurate potential energy surfaces using neural networks. It holds promise for future applications in larger and more complicated systems.

Key words: Density functional, Potential energy surface, Neural network, First principles, Reaction dynamics


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