OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources

doi:10.3389/fchem.2023.1156891

	OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
	Wu, Zhikun; Shang, Honghui; Wu, Yangjun; Zhang, Zhongcheng; Liu, Ying; Zhang, Yuyang; Ouyang, Yucheng; Cui, Huimin; Feng, Xiaobing
	2023-05-26
发表期刊	FRONTIERS IN CHEMISTRY
ISSN	2296-2646
卷号	11 页码:15
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.
关键词	OpenCL DFPT GPU optimization heterogeneous
DOI	10.3389/fchem.2023.1156891
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:001004430600001
出版者	FRONTIERS MEDIA SA
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/21216
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.