OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
文献类型：期刊论文
| 作者 | Wu, Zhikun; Shang, Honghui; Wu, Yangjun; Zhang, Zhongcheng; Liu, Ying; Zhang, Yuyang; Ouyang, Yucheng; Cui, Huimin; Feng, Xiaobing |
| 刊名 | FRONTIERS IN CHEMISTRY
 |
| 出版日期 | 2023-05-26 |
| 卷号 | 11页码:15 |
| ISSN号 | 2296-2646 |
| 关键词 | OpenCL DFPT GPU optimization heterogeneous |
| DOI | 10.3389/fchem.2023.1156891 |
| 英文摘要 | We have proposed, for the first time, an OpenCL implementation for the all-electron density-functional perturbation theory (DFPT) calculations in FHI-aims, which can effectively compute all its time-consuming simulation stages, i.e., the real-space integration of the response density, the Poisson solver for the calculation of the electrostatic potential, and the response Hamiltonian matrix, by utilizing various heterogeneous accelerators. Furthermore, to fully exploit the massively parallel computing capabilities, we have performed a series of general-purpose graphics processing unit (GPGPU)-targeted optimizations that significantly improved the execution efficiency by reducing register requirements, branch divergence, and memory transactions. Evaluations on the Sugon supercomputer have shown that notable speedups can be achieved across various materials. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | FRONTIERS MEDIA SA |
| WOS记录号 | WOS:001004430600001 |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/21215]  |
| 专题 | 中国科学院计算技术研究所期刊论文_英文 |
| 通讯作者 | Shang, Honghui; Liu, Ying |
| 作者单位 | Chinese Acad Sci, Inst Comp Technol, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Zhikun,Shang, Honghui,Wu, Yangjun,et al. OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources[J]. FRONTIERS IN CHEMISTRY,2023,11:15. |
| APA | Wu, Zhikun.,Shang, Honghui.,Wu, Yangjun.,Zhang, Zhongcheng.,Liu, Ying.,...&Feng, Xiaobing.(2023).OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources.FRONTIERS IN CHEMISTRY,11,15. |
| MLA | Wu, Zhikun,et al."OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources".FRONTIERS IN CHEMISTRY 11(2023):15. |
入库方式： OAI收割
来源：计算技术研究所
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