The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package

doi:10.1177/1094342019845046

	The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
	Qin, Xinming 1,2; Shang, Honghui 3; Xu, Lei 3; Hu, Wei 1,2; Yang, Jinlong 1,2; Li, Shigang 3; Zhang, Yunquan 3
	2020-03-01
发表期刊	INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS
ISSN	1094-3420
卷号	34 期号:2 页码:159-168
摘要	Hybrid density-functional calculation is one of the most commonly adopted electronic structure theories in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have developed a novel scheme called NAO2GTO to achieve linear scaling (Order-N) calculations for hybrid density-functionals. In our scheme, the most time-consuming step is the calculation of the electron repulsion integrals (ERIs) part, so creating an even distribution of these ERIs in parallel implementation is an issue of particular importance. Here, we present two static scalable distributed algorithms for the ERIs computation. Firstly, the ERIs are distributed over ERIs shell pairs. Secondly, the ERIs are distributed over ERIs shell quartets. In both algorithms, the calculation of ERIs is independent of each other, so the communication time is minimized. We show our speedup results to demonstrate the performance of these static parallel distributed algorithms in the Hefei Order-N packages for ab initio simulations.
关键词	Distributed algorithms hybrid density-functional calculations HONPAS package electron repulsion integrals parallel implementation
DOI	10.1177/1094342019845046
收录类别	SCI
语种	英语
WOS研究方向	Computer Science
WOS类目	Computer Science, Hardware & Architecture ; Computer Science, Interdisciplinary Applications ; Computer Science, Theory & Methods
WOS记录号	WOS:000523828500002
出版者	SAGE PUBLICATIONS LTD
引用统计	被引频次：3[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/2XEOYT63/14253
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.Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, Hefei, Anhui, Peoples R China 2.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei, Anhui, Peoples R China 3.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Qin, Xinming,Shang, Honghui,Xu, Lei,et al. The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package[J]. INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS,2020,34(2):159-168.
APA	Qin, Xinming.,Shang, Honghui.,Xu, Lei.,Hu, Wei.,Yang, Jinlong.,...&Zhang, Yunquan.(2020).The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package.INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS,34(2),159-168.
MLA	Qin, Xinming,et al."The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package".INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS 34.2(2020):159-168.