PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer

分类与摘要

关注大规模并行算法、超算平台和性能优化，是 HPC 方向的重要条目。

证据摘录：nology, Beijing 100085, China. E-mail: caozhenwei@kuaishou.com Junshi Chen and Hong An are with the University of Science and Technol- ogy of China, Hefei, Anhui 230026, China and Laoshan Laboratory, Qingdao, Shandong 266237, China. Xinming Qin, Wei Hu and Jinlong Yang are with State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China.† Eq || nology, Beijing 100085, China. E-mail: caozhenwei@kuaishou.com Junshi Chen and Hong An are with the University of Science and Technol- ogy of China, Hefei, Anhui 230026, China and Laoshan Laboratory, Qingdao, Shandong 266237, China. Xinming Qin, Wei Hu and Jinlong Yang are with State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, || engthen this work. This work is supported by the Strategic Pri- ority Research Program of Chinese Academy of Sciences (XDB0500102, XDB0450101, XDB1170000), the Laoshan Laboratory (LSKJ202300305), the Innovation Program for Quantum Science and Technology (2021ZD0303306), the National Natural Science Foundation of China (22173093, 22373096, 21688102), the Anhui Provincial Key Re- search and Development Program ( || engthen this work. This work is supported by the Strategic Pri- ority Research Program of Chinese Academy of Sciences (XDB0500102, XDB0450101, XDB1170000), the Laoshan Laboratory (LSKJ202300305), the Innovation Program for Quantum Science and Technology (2021ZD0303306), the National Natural Science Foundation of China (22173093, 22373096, 21688102), the Anhui Provincial Key Re- search and Development

引用

Qingcai Jiang*, Zhenwei Cao*, Junshi Chen, Xinming Qin, Wei Hu, Hong An and Jinlong Yang. PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer, IEEE Transactions on Parallel and Distributed Systems, VOL. 35, NO. X，PP141-153，JANUARY 2025 (CCF A）

@article{acsa2025_14,
  title = {PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer},
  year = {2025},
  doi = {10.1109/tpds.2025.3557621}
}