Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

被引:283
作者
Li, Jun [1 ]
Jiang, Bin [1 ]
Guo, Hua [1 ]
机构
[1] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
关键词
VIBRATIONAL LEVELS; QUANTUM DYNAMICS; COMPLEX; REPRESENTATION; SYMMETRY; H+H2O;
D O I
10.1063/1.4832697
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A rigorous, general, and simple method to fit global and permutation invariant potential energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called permutation invariant polynomial neural network (PIP-NN) method imposes permutation symmetry by using in its input a set of symmetry functions based on PIPs. For systems with more than three atoms, it is shown that the number of symmetry functions in the input vector needs to be larger than the number of internal coordinates in order to include both the primary and secondary invariant polynomials. This PIP-NN method is successfully demonstrated in three atom-triatomic reactive systems, resulting in full-dimensional global PESs with average errors on the order of meV. These PESs are used in full-dimensional quantum dynamical calculations. (C) 2013 AIP Publishing LLC.
引用
收藏
页数:7
相关论文
共 77 条
[71]   A new ab initio potential-energy surface of HO2(X2A") and quantum studies of HO2 vibrational spectrum and rate constants for the H+O2⇆O+OH reactions -: art. no. 244305 [J].
Xu, CX ;
Xie, DQ ;
Zhang, DH ;
Lin, SY ;
Guo, H .
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (24)
[72]   Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction [J].
Yang, MH ;
Zhang, DH ;
Collins, MA ;
Lee, SY .
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (11) :4759-4762
[73]   First-principles theory for the H+H2O, D2O reactions [J].
Zhang, DH ;
Collins, MA ;
Lee, SY .
SCIENCE, 2000, 290 (5493) :961-963
[74]   Quantum state-to-state reaction probabilities for the H+H2O->H-2+OH reaction in six dimensions [J].
Zhang, DH ;
Light, JC .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (03) :1291-1294
[75]   State-to-state integral cross section for the H+H2O→H2+OH abstraction reaction -: art. no. 283203 [J].
Zhang, DH ;
Xie, DQ ;
Yang, MH ;
Lee, SY .
PHYSICAL REVIEW LETTERS, 2002, 89 (28)
[76]   A six dimensional quantum study for atom triatom reactions: The H+H2O->H-2+OH reaction [J].
Zhang, DH ;
Light, JC .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12) :4544-4553
[77]   Ensembling neural networks: Many could be better than all [J].
Zhou, ZH ;
Wu, JX ;
Tang, W .
ARTIFICIAL INTELLIGENCE, 2002, 137 (1-2) :239-263