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题名: Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units
作者: Zhang, Pei-Yu1;  Han, Ke-Li1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2014-10-02
DOI: 10.1021/jp5009779
卷: 118, 期:39, 页:8929-8935
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A parallel code for state-to-state quantum dynamics with propagation of time-dependent wavepacket in reactant coordinates has been developed on graphical processing units (GPUs). The propagation of wavepacket and the transformation of wavepacket from reactant to product Jacobi coordinates are entirey calculated on GPUs. A new interpolation procedure is introduced for coordinate transformation to decrease the five loop computation to two four loop computations. This procedure has a neglible consumption of extra GPU memory in comparison with that of the wavepacket and produces a considerable acceleration of the computational speed of the transformation. The code is tested to get differential cross sections of H+HD reaction and state-resolved reaction probabilities of O+HD reaction and state resolved reaction probabilities of O+HD for total angular momenta J = 0, 10, 20, and 30. The average speedups are 57.0 and 83.5 for the parallel computations on two c2070 and K20m GPUs relative to serial computation on Intel E5620 CPU, respectively.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  WAVE-PACKET APPROACH ;  CROSS-SECTIONS ;  MOLECULAR-BEAM ;  QUANTUM ;  O(D-1)+H-2 ;  PLATFORMS ;  H-3
语种: 英语
WOS记录号: WOS:000342651200006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143205
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Pei-Yu,Han, Ke-Li. Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(39):8929-8935.
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