中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units
作者: Zhang, Pei-Yu1;  Han, Ke-Li1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2013-09-12
DOI: 10.1021/jp400102r
卷: 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
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.
关键词[WOS]: DIFFERENTIAL CROSS-SECTIONS ;  POTENTIAL-ENERGY SURFACES ;  QUANTUM WAVE-PACKET ;  CONICAL INTERSECTIONS ;  BEAM ;  H-2
语种: 英语
WOS记录号: WOS:000330145400004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137514
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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. Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(36):8512-8518.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhang, Pei-Yu]'s Articles
 [Han, Ke-Li]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhang, Pei-Yu]‘s Articles
 [Han, Ke-Li]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace