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Many-core acceleration of the first-principles all-electron quantum perturbation calculations
Shang, Honghui1; Duan, Xiaohui3; Li, Fang2; Zhang, Libo2; Xu, Zhiqian1; Liu, Kan3; Luo, Haiwen1; Ji, Yingrui1; Zhao, Wenxuan1; Xue, Wei3; Chen, Li1; Zhang, Yunquan1
2021-10-01
发表期刊COMPUTER PHYSICS COMMUNICATIONS
ISSN0010-4655
卷号267页码:8
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.
关键词Density-functional perturbation theory Many-core architecture Linear scaling MPI Numeric atomic orbitals
DOI10.1016/j.cpc.2021.108045
收录类别SCI
语种英语
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
WOS类目Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号WOS:000678508900007
出版者ELSEVIER
引用统计
被引频次:2[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/2XEOYT63/17431
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; Duan, Xiaohui; Li, Fang
作者单位1.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing, Peoples R China
2.Natl Supercomp Ctr Wuxi, Wuxi, Jiangsu, Peoples R China
3.Tsinghua Univ, Beijing, Peoples R China
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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.
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