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

Qingcai JiangZhenwei CaoJunshi ChenXinming QinWei HuHong AnJinlong Yang

高性能计算与并行算法方向论文：PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atom

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内容导读Reading note

分类与摘要Category & abstract

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。

Evidence note

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

Metadata

完整论文信息Full record

title: PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer
title_zh: 待补充
abstract: 待补充
abstract_zh: 待补充
keywords: HPC, DFT, Distributed, 学位认定 A, CCF A
year: 2025
published_date: 待补充
online_date: 待补充
paper_type: Journal
publication_status: Published
volume: 待补充
issue: 待补充
pages: 待补充
article_number: 待补充
publisher: IEEE
doi: 10.1109/tpds.2025.3557621
research_area: 高性能计算与并行算法
tags: HPC, DFT, Distributed, 学位认定 A, CCF A
category: 高性能计算与并行算法
summary: 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。
authors: Qingcai Jiang, Zhenwei Cao, Junshi Chen, Xinming Qin, Wei Hu, Hong An, Jinlong Yang
corresponding_authors: 待补充
affiliations: 待补充
funding: 崂山实验室项目

Research area

高性能计算与并行算法

Citation

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）

BibTeX

@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}
}