DICP OpenIR
Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units
Zhang, Pei-Yu; Han, Ke-Li
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2013-09-12
DOI10.1021/jp400102r
Volume117Issue:36Pages:8512-8518
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDIFFERENTIAL CROSS-SECTIONS ; POTENTIAL-ENERGY SURFACES ; QUANTUM WAVE-PACKET ; CONICAL INTERSECTIONS ; BEAM ; H-2
AbstractAn 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.
Language英语
WOS IDWOS:000330145400004
Citation statistics
Cited Times:27[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137514
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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