Many-core acceleration of the first-principles all-electron quantum perturbation calculations

doi:10.1016/j.cpc.2021.108045

	Many-core acceleration of the first-principles all-electron quantum perturbation calculations
	Shang, Honghui 2; Duan, Xiaohui 3; Li, Fang 1; Zhang, Libo 1; Xu, Zhiqian 2; Liu, Kan 3; Luo, Haiwen 2; Ji, Yingrui 2; Zhao, Wenxuan 2; Xue, Wei 3
刊名	COMPUTER PHYSICS COMMUNICATIONS
	2021-10-01
卷号	267 页码:8
关键词	Density-functional perturbation theory Many-core architecture Linear scaling MPI Numeric atomic orbitals
ISSN号	0010-4655
DOI	10.1016/j.cpc.2021.108045
英文摘要	The first-principles quantum perturbation theory, also called density-functional perturbation theory(DFPT), is the state-of-the-art formalism to directly link the experimental response properties of the materials with the quantum modeling of the electrons. Here in this work, we present an implementation of all-electron DFPT for massively parallel Sunway many-core architectures to accelerate DFPT calculation. We have paid special attention to the calculation of the response density matrix, the realspace integration of the response density as well as the response Hamiltonian matrix. We also employ the fast and massively parallel linear scaling scheme together with the load balance algorithm for the DFPT calculations to improve the scalability. Using the above approaches, the accurate first-principles quantum perturbation calculations can be extended over millions of cores. (C) 2021 Published by Elsevier B.V.
资助项目	National Natural Science Founda-tion of China[22003073] ; CARCH[4205] ; CARCH[4411] ; European Union[951786]
WOS研究方向	Computer Science ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000678508900007
内容类型	期刊论文
源URL	[http://119.78.100.204/handle/2XEOYT63/17430]
专题	中国科学院计算技术研究所
通讯作者	Shang, Honghui; Duan, Xiaohui; Li, Fang
作者单位	1.Natl Supercomp Ctr Wuxi, Wuxi, Jiangsu, Peoples R China 2.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing, Peoples R China 3.Tsinghua Univ, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Shang, Honghui,Duan, Xiaohui,Li, Fang,et al. Many-core acceleration of the first-principles all-electron quantum perturbation calculations[J]. COMPUTER PHYSICS COMMUNICATIONS,2021,267:8.
APA	Shang, Honghui.,Duan, Xiaohui.,Li, Fang.,Zhang, Libo.,Xu, Zhiqian.,...&Zhang, Yunquan.(2021).Many-core acceleration of the first-principles all-electron quantum perturbation calculations.COMPUTER PHYSICS COMMUNICATIONS,267,8.
MLA	Shang, Honghui,et al."Many-core acceleration of the first-principles all-electron quantum perturbation calculations".COMPUTER PHYSICS COMMUNICATIONS 267(2021):8.