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学科主题物理化学
Communication: Separable potential energy surfaces from multiplicative artificial neural networks
Koch, Werner1; Zhang, Dong H.; KochWerner
刊名JOURNAL OF CHEMICAL PHYSICS
2014-07-01
DOI10.1063/1.4887508
141期:2页:021101
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]CONFIGURATION GAUSSIAN WAVEPACKETS ; QUANTUM DYNAMICS ; FEEDFORWARD NETWORKS ; AB-INITIO ; INTERPOLATION ; ALGORITHM
英文摘要We present a potential energy surface fitting scheme based on multiplicative artificial neural networks. It has the sum of products form required for efficient computation of the dynamics of multidimensional quantum systems with the multi configuration time dependent Hartree method. Moreover, it results in analytic potential energy matrix elements when combined with quantum dynamics methods using Gaussian basis functions, eliminating the need for a local harmonic approximation. Scaling behavior with respect to the complexity of the potential as well as the requested accuracy is discussed. (C) 2014 AIP Publishing LLC.
语种英语
WOS记录号WOS:000340269200001
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/144298
专题中国科学院大连化学物理研究所
通讯作者KochWerner
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian, Peoples R China
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GB/T 7714
Koch, Werner,Zhang, Dong H.,KochWerner. Communication: Separable potential energy surfaces from multiplicative artificial neural networks[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(2):021101.
APA Koch, Werner,Zhang, Dong H.,&KochWerner.(2014).Communication: Separable potential energy surfaces from multiplicative artificial neural networks.JOURNAL OF CHEMICAL PHYSICS,141(2),021101.
MLA Koch, Werner,et al."Communication: Separable potential energy surfaces from multiplicative artificial neural networks".JOURNAL OF CHEMICAL PHYSICS 141.2(2014):021101.
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