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Many-core acceleration of the first-principles all-electron quantum perturbation calculations 期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8
作者:  Shang, Honghui;  Duan, Xiaohui;  Li, Fang;  Zhang, Libo;  Xu, Zhiqian;  Liu, Kan;  Luo, Haiwen;  Ji, Yingrui;  Zhao, Wenxuan;  Xue, Wei;  Chen, Li;  Zhang, Yunquan
收藏  |  浏览/下载:36/0  |  提交时间:2021/12/01
Density-functional perturbation theory  Many-core architecture  Linear scaling  MPI  Numeric atomic orbitals  
Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory 期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 258, 页码: 11
作者:  Shang, Honghui;  Liang, WanZhen;  Zhang, Yunquan;  Yang, Jinlong
收藏  |  浏览/下载:34/0  |  提交时间:2021/12/01
Density-functional perturbation theory  Linear scaling  MPI  Numeric atomic orbitals  Density-function theory  
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:50/0  |  提交时间:2020/12/10
Density-functional theory  Hartree-Fock  Hybrid functionals  Numeric atomic orbitals  Linear scaling  MPI  
Cache-Oblivious MPI All-to-All Communications Based on Morton Order 期刊论文
IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 2018, 卷号: 29, 期号: 3, 页码: 542-555
作者:  Li, Shigang;  Zhang, Yunquan;  Hoefler, Torsten
收藏  |  浏览/下载:50/0  |  提交时间:2019/12/10
cache-oblivious algorithms  collective communication  NUMA  MPI_Alltoall  MPI_Allgather  neighborhood collectives