The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package

doi:10.1016/j.cpc.2020.107204

	The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
	Shang, Honghui 1; Xu, Lei 1; Wu, Baodong 1; Qin, Xinming 2,3; Zhang, Yunquan 1; Yang, Jinlong 2,3
	2020-09-01
发表期刊	COMPUTER PHYSICS COMMUNICATIONS
ISSN	0010-4655
卷号	254 页码:9
摘要	This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange (HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals (ERIs) calculation is perfectly load-balanced with 2-level master-worker dynamic parallel scheme, the density matrix and the HFX matrix are both stored in the sparse format, the network communication time is minimized via only communicating the index of the batched ERIs and the final sparse matrix form of the HFX matrix. The performance of this dynamic scalable distributed algorithm has been demonstrated by several examples of large scale hybrid density-functional calculations on Tianhe-2 supercomputers, including both molecular and solid states systems with multiple dimensions, and illustrates good scalability. (C) 2020 Elsevier B.V. All rights reserved.
关键词	Density-functional theory Hartree-Fock Hybrid functionals Numeric atomic orbitals Linear scaling MPI
DOI	10.1016/j.cpc.2020.107204
收录类别	SCI
语种	英语
资助项目	Strategic Priority Research Program of Chinese Academy of Sciences[XDC01040000]
WOS研究方向	Computer Science ; Physics
WOS类目	Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000541251200002
出版者	ELSEVIER
引用统计	被引频次：8[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/2XEOYT63/15181
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
作者单位	1.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China 2.Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 3.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Shang, Honghui,Xu, Lei,Wu, Baodong,et al. The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package[J]. COMPUTER PHYSICS COMMUNICATIONS,2020,254:9.
APA	Shang, Honghui,Xu, Lei,Wu, Baodong,Qin, Xinming,Zhang, Yunquan,&Yang, Jinlong.(2020).The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package.COMPUTER PHYSICS COMMUNICATIONS,254,9.
MLA	Shang, Honghui,et al."The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package".COMPUTER PHYSICS COMMUNICATIONS 254(2020):9.