DICP OpenIR
Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units
Zhang, Pei-Yu; Han, Ke-Li
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2013-09-12
DOI10.1021/jp400102r
117期:36页:8512-8518
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]DIFFERENTIAL CROSS-SECTIONS ; POTENTIAL-ENERGY SURFACES ; QUANTUM WAVE-PACKET ; CONICAL INTERSECTIONS ; BEAM ; H-2
英文摘要An efficient graphics processing units (GPUs) version of time-dependent wavepacket code is developed for the atom-diatom state-to-state reactive scattering processes. The propagation of the wavepacket is entirely calculated on GPUs employing the split-operator method after preparation of the initial wavepacket on the central processing unit (CPU). An additional split-operator method is introduced in the rotational part of the Hamiltonian to decrease communication of GPUs without losing accuracy of state-to-state information. The code is tested to calculate the differential cross sections of H + H-2 reaction and state-resolved reaction probabilities of nonadiabatic triplet-singlet transitions of O(P-3,D-1) + H-2 for the total angular momentum J = 0. The global speedups of 22.11, 38.80, and 44.80 are found comparing the parallel computation of one GPU, two GPUs by exact rotational operator, and two GPU versions by an approximate rotational operator with serial computation of the CPU, respectively.
语种英语
WOS记录号WOS:000330145400004
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被引频次:20[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/321008/137514
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. Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(36):8512-8518.
APA Zhang, Pei-Yu,&Han, Ke-Li.(2013).Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units.JOURNAL OF PHYSICAL CHEMISTRY A,117(36),8512-8518.
MLA Zhang, Pei-Yu,et al."Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units".JOURNAL OF PHYSICAL CHEMISTRY A 117.36(2013):8512-8518.
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