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GQSD: The Program for the Graphic Processing Units Accelerated Quantum Scattering Dynamics
Zhang, Pei-Yu; Han, Ke-Li
关键词Gpu Differential Cross Sections Collision Dynamics Reaction Probabilities Time-dependent Wavepacket
刊名INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2015-06-05
DOI10.1002/qua.24880
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
关键词[WOS]STATE REACTIVE SCATTERING ; POTENTIAL-ENERGY CALCULATIONS ; WAVE-PACKET ; SIMULATION ; PLATFORMS ; EQUATIONS
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.
语种英语
WOS记录号WOS:000352815700008
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146180
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. GQSD: The Program for the Graphic Processing Units Accelerated Quantum Scattering Dynamics[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2015,115(11):738-743.
APA Zhang, Pei-Yu,&Han, Ke-Li.(2015).GQSD: The Program for the Graphic Processing Units Accelerated Quantum Scattering Dynamics.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,115(11),738-743.
MLA Zhang, Pei-Yu,et al."GQSD: The Program for the Graphic Processing Units Accelerated Quantum Scattering Dynamics".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 115.11(2015):738-743.
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