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

文献类型：期刊论文

作者Chen Jun2; Su Neil-Qiang1; Xu Xin1; Zhang Dong-H2
刊名ACTA PHYSICO-CHIMICA SINICA
出版日期2016-01-15
卷号32期号:1页码:119-130
关键词Density Functional Potential Energy Surface Neural Network First Principles Reaction Dynamics
ISSN号1000-6818
DOI10.3866/PKU.WHX13201512011
文献子类Review
英文摘要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 CH, 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.
WOS关键词LEAST-SQUARES METHODS ; TO-STATE DYNAMICS ; CHEMICAL-REACTION ; XYG3 TYPE ; THERMOCHEMICAL KINETICS ; 1ST-PRINCIPLES THEORY ; BIMOLECULAR REACTIONS ; BARRIER HEIGHTS ; F PLUS ; RESONANCES
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000370997400010
出版者PEKING UNIV PRESS
源URL[http://cas-ir.dicp.ac.cn/handle/321008/171298]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Xu Xin; Zhang Dong-H
作者单位1.Fudan Univ, MOE Key Lab Computat Phys Sci, Shanghai Key Lab Mol Catalysis & Innovat Mat, Dept Chem, Shanghai 200433, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Liaoning Provin, Peoples R China
推荐引用方式
GB/T 7714		 Chen Jun,Su Neil-Qiang,Xu Xin,et al. 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.
APA Chen Jun,Su Neil-Qiang,Xu Xin,&Zhang Dong-H.(2016).Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces.ACTA PHYSICO-CHIMICA SINICA,32(1),119-130.
MLA Chen Jun,et al."Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces".ACTA PHYSICO-CHIMICA SINICA 32.1(2016):119-130.

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来源：大连化学物理研究所

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