High performance computing for first-principles Kohn-Sham density functional theory towards exascale supercomputers

Xinming Qin, Junshi Chen, Zhaolong Luo, Lingyun Wan, Jielan Li, Shizhe Jiao, Zhenlin Zhang, Qingcai Jiang, Wei Hu 0006, Hong An, Jinlong Yang. High performance computing for first-principles Kohn-Sham density functional theory towards exascale supercomputers. CCF Trans. High Perform. Comput., 5(1):26-42, March 2023. [doi]

Authors

Xinming Qin

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Junshi Chen

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Zhaolong Luo

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Lingyun Wan

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Jielan Li

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Shizhe Jiao

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Zhenlin Zhang

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Qingcai Jiang

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Wei Hu 0006

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Hong An

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Jinlong Yang

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