Institute of Computing Technology, Chinese Academy IR
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package | |
Qin, Xinming1,2; Shang, Honghui3; Xu, Lei3; Hu, Wei1,2; Yang, Jinlong1,2; Li, Shigang3; Zhang, Yunquan3 | |
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 | |
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. |
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