Citation: SU Neil-Qiang, CHEN Jun, XU Xin, ZHANG Dong-H. Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces[J]. Acta Physico-Chimica Sinica, ;2016, 32(1): 119-130. doi: 10.3866/PKU.WHXB201512011 shu

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

SU Neil-Qiang ¹ ,
CHEN Jun ² ,
XU Xin ^1,, ,
ZHANG Dong-H ^2,,

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.
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

Corresponding author: XU Xin, ZHANG Dong-H,
Received Date: 30 September 2015
Available Online: 30 November 2015
Fund Project: 国家自然科学基金(91427301,91221301,21433009,21133004) (91427301,91221301,21433009,21133004)国家重点基础研究发展规划项目(973)(2013CB834601,2013CB834606) (973)(2013CB834601,2013CB834606)

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.
- Density functional,
- Potential energy surface,
- Neural network,
- First principles,
- Reaction dynamics
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