GPU-accelerated molecular dynamics simulation of solid covalent crystals
文献类型：期刊论文
| 作者 | Hou, Chaofeng1,2; Ge, Wei1 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2012 |
| 卷号 | 38期号:1页码:8-15 |
| 关键词 | graphics processing unit molecular dynamics simulation bond order potentials many-body covalent crystal |
| ISSN号 | 0892-7022 |
| 通讯作者 | Hou, CF |
| 英文摘要 | Graphics processing unit (GPU) is becoming a powerful computational tool in science and engineering. In this paper, different from previous molecular dynamics (MD) simulation with pair potentials and many-body potentials, two MD simulation algorithms implemented on a single GPU are presented to describe a special category of many-body potentials bond order potentials used frequently in solid covalent materials, such as the Tersoff potentials for silicon crystals. The simulation results reveal that the performance of GPU implementations is apparently superior to their CPU counterpart. Furthermore, the proposed algorithms are generalised, transferable and scalable, and can be extended to the simulations with general many-body interactions such as Stillinger-Weber potential and so on. |
| 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] | GRAPHICS PROCESSING UNITS ; SILICON ; PERFORMANCE ; CUDA |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000298361100002 |
| 公开日期 | 2013-10-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4332]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hou, Chaofeng,Ge, Wei. GPU-accelerated molecular dynamics simulation of solid covalent crystals[J]. MOLECULAR SIMULATION,2012,38(1):8-15. |
| APA | Hou, Chaofeng,&Ge, Wei.(2012).GPU-accelerated molecular dynamics simulation of solid covalent crystals.MOLECULAR SIMULATION,38(1),8-15. |
| MLA | Hou, Chaofeng,et al."GPU-accelerated molecular dynamics simulation of solid covalent crystals".MOLECULAR SIMULATION 38.1(2012):8-15. |
入库方式： OAI收割
来源：过程工程研究所
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