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The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package 期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9
作者:  Shang, Honghui;  Xu, Lei;  Wu, Baodong;  Qin, Xinming;  Zhang, Yunquan;  Yang, Jinlong
收藏  |  浏览/下载:58/0  |  提交时间:2020/12/10
Density-functional theory  Hartree-Fock  Hybrid functionals  Numeric atomic orbitals  Linear scaling  MPI  
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package 期刊论文
INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 2020, 卷号: 34, 期号: 2, 页码: 159-168
作者:  Qin, Xinming;  Shang, Honghui;  Xu, Lei;  Hu, Wei;  Yang, Jinlong;  Li, Shigang;  Zhang, Yunquan
收藏  |  浏览/下载:52/0  |  提交时间:2020/12/10
Distributed algorithms  hybrid density-functional calculations  HONPAS package  electron repulsion integrals  parallel implementation