Citation: FU Bina, CHEN Jun, LIU Tianhui, SHAO Kejie, ZHANG Dong H.. Highly Accurately Fitted Potential Energy Surfaces for Polyatomic Reactive Systems[J]. Acta Physico-Chimica Sinica, ;2019, 35(2): 145-157. doi: 10.3866/PKU.WHXB201803281 shu

Highly Accurately Fitted Potential Energy Surfaces for Polyatomic Reactive Systems

State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning Province, P. R. China

Corresponding author: FU Bina, bina@dicp.ac.cn ZHANG Dong H., zhangdh@dicp.ac.cn
Received Date: 1 March 2018
Revised Date: 22 March 2018
Accepted Date: 23 March 2018
Available Online: 28 January 2018
Fund Project: the National Natural Science Foundation of China 21590804the National Natural Science Foundation of China 21722307This work was supported by the National Natural Science Foundation of China (21722307, 21673233, 21590804, 21433009, 21688102) and the Strategic Priority Research Program (XDB17000000) of the Chinese Academy of Sciencesthe Strategic Priority Research Program of the Chinese Academy of Sciences XDB17000000the National Natural Science Foundation of China 21673233the National Natural Science Foundation of China 21433009the National Natural Science Foundation of China 21688102

Over the past decade, significant progress has been made in theoretical and experimental research in the field of chemical reaction dynamics, moving from triatomic reactions to larger polyatomic reactions. This has challenged the theoretical and computational approaches to polyatomic reaction dynamics in two major areas: the potential energy surface and the dynamics. Highly accurate potential energy surfaces are essential for achieving accurate dynamical information in quantum dynamics calculations. The increased number of degrees of freedom in larger systems poses a significant challenge to the accurate construction of potential energy surfaces. Recently, there has been substantial progress in the development of potential energy surfaces for polyatomic reactive systems. In this article, we review the recent developments made by our group in constructing highly accurately fitted potential energy surfaces for polyatomic reactive systems, based on a neural network approach. A key advantage of the neural network approach is its more faithful representation of the ab initio points. We recently proposed a systematic procedure, based on neural network fitting, for the construction of accurate potential energy surfaces with very small root mean square errors. Based on the neural network approach, we successfully developed potential energy surfaces for polyatomic reactions in the gas phase, including the reactive systems OH₃, HOCO, and CH₅, and the dissociation of gas-phase molecules on metal surfaces, such as H₂O on the Cu(111) surface. These potential energy surfaces were fitted to an unprecedented level of accuracy, representing the most accurate potential energy surfaces calculated for these systems, and were rigorously tested using quantum dynamics calculations. The quantum dynamics calculations based on these potential energy surfaces produce accurate results, which are in good agreement with experiments. We have also proposed a new method for developing permutationally invariant potential energy surfaces, named fundamental-invariant neural networks. Mathematically, fundamental invariants are used to finitely generate the permutation-invariant polynomial ring; thus, fundamental-invariant neural networks can approximate any function to arbitrary accuracy. The use of fundamental invariants minimizes the size of the input permutation-invariant polynomials, which reduces the evaluation time for potential energy calculations, especially for polyatomic systems. Potential energy surfaces for OH₃ and CH₄ were constructed using fundamental-invariant neural networks, with their accuracies confirmed by full-dimensional quantum dynamics and bound-state calculations. These developments in the construction of highly accurate potential energy surfaces are expected to extend the theoretical study of reaction dynamics to larger and more complex systems.
- Potential energy surface,
- Neural networks,
- Reaction dynamics,
- Fundamental invariants,
- Ab initio
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沈阳化工大学材料科学与工程学院沈阳 110142