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题名: GQSD: The Program for the Graphic Processing Units Accelerated Quantum Scattering Dynamics
作者: Zhang, Pei-Yu1;  Han, Ke-Li1
关键词: GPU ;  differential cross sections ;  collision dynamics ;  reaction probabilities ;  time-dependent wavepacket
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2015-06-05
DOI: 10.1002/qua.24880
卷: 115, 期:11, 页:738-743
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: We describe in detail a graphic processing unit (GPU) based program that uses time-dependent wavepacket method for state-to-state quantum scattering dynamics of triatomic systems. Two versions of the program are available with the propagation of wavepacket in reactant and product Jacobi coordinates systems, respectively. Two newly programmed methods are used to accelerate parallel computation of propagation and coordinate transformation of wave-packet. Parallel performance on two GPUs was shown to reach two orders of magnitude higher than serial performance on central processing unit (CPU) (c) 2015 Wiley Periodicals, Inc.
关键词[WOS]: STATE REACTIVE SCATTERING ;  POTENTIAL-ENERGY CALCULATIONS ;  WAVE-PACKET ;  SIMULATION ;  PLATFORMS ;  EQUATIONS
语种: 英语
WOS记录号: WOS:000352815700008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146180
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. GQSD: The Program for the Graphic Processing Units Accelerated Quantum Scattering Dynamics[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2015,115(11):738-743.
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