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

作     者：Qin, Xinming Shang, Honghui Xu, Lei Hu, Wei Yang, Jinlong Li, Shigang Zhang, Yunquan 

作者机构：Univ Sci & Technol China Dept Chem Phys Hefei Natl Lab Phys Sci Microscale Hefei Anhui Peoples R China Univ Sci & Technol China Synerget Innovat Ctr Quantum Informat & Quantum P Hefei Anhui Peoples R China Chinese Acad Sci Inst Comp Technol State Key Lab Comp Architecture Beijing Peoples R China 

出 版 物：《INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS》 (高性能计算应用国际杂志)

年 卷 期：2020年第34卷第2期

页      面：159-168页

核心收录：

学科分类：08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：National Natural Science Foundation of China, NSFC, (21803066, 61502450, KY2340000094) Chinese Academy of Sciences, CAS, (XDC01040000) University of Science and Technology of China, USTC National Basic Research Program of China (973 Program), (2017YFB0202302) 

主　　题：Distributed algorithms hybrid density-functional calculations HONPAS package electron repulsion integrals parallel implementation 

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.