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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:42/0  |  提交时间:2021/12/01
Density-functional perturbation theory  Many-core architecture  Linear scaling  MPI  Numeric atomic orbitals  
Improve the Resolution and Parallel Performance of the Three-Dimensional Refine Algorithm in RELION Using CUDA and MPI 期刊论文
IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS, 2021, 卷号: 18, 期号: 2, 页码: 583-595
作者:  Zhang, Jingrong;  Wang, Zihao;  Liu, Zhiyong;  Zhang, Fa
收藏  |  浏览/下载:44/0  |  提交时间:2021/12/01
Memory management  Graphics processing units  Arrays  Statistical analysis  Three-dimensional displays  cryoEM  RELION  CUDA  statistical method  Top-k selection  
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:41/0  |  提交时间:2021/12/01
Density-functional perturbation theory  Linear scaling  MPI  Numeric atomic orbitals  Density-function theory