Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

被引：52

作者：

Kolb, Brian ^{[1
,2
]}

Zhao, Bin ^{[1
]}

Li, Jun ^{[3
]}

Jiang, Bin ^{[4
]}

Guo, Hua ^{[1
]}

机构：

[1] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

[2] MIT, Dept Mech Engn, Cambridge, MA 02139 USA

[3] Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China

[4] Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 144卷 / 22期

基金：

美国国家科学基金会; 中国国家自然科学基金;

关键词：

QUANTUM DYNAMICS; WATER CLUSTERS; SIMULATIONS; MOLECULES; PROTEINS; KINETICS; SPECTRUM;

D O I：

10.1063/1.4953560

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：

The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H-2 -> H-2 + H, H + H2O -> H-2 + OH, and H + CH4 -> H-2 + CH3. A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved. Published by AIP Publishing.

引用

页数：7

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