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Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units
Zhang, Pei-Yu; Han, Ke-Li
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2014-10-02
DOI10.1021/jp5009779
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
关键词[WOS]POTENTIAL-ENERGY SURFACE ; WAVE-PACKET APPROACH ; CROSS-SECTIONS ; MOLECULAR-BEAM ; QUANTUM ; O(D-1)+H-2 ; PLATFORMS ; H-3
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.
语种英语
WOS记录号WOS:000342651200006
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143205
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Zhang, Pei-Yu,&Han, Ke-Li.(2014).Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units.JOURNAL OF PHYSICAL CHEMISTRY A,118(39),8929-8935.
MLA Zhang, Pei-Yu,et al."Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units".JOURNAL OF PHYSICAL CHEMISTRY A 118.39(2014):8929-8935.
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