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

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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]

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D4FT: A Deep Learning Approach to Kohn-Sham Density Functional TheoryTianbo Li, Min Lin, Zheyuan Hu, Kunhao Zheng, Giovanni Vignale, Kenji Kawaguchi, A. H. Castro Neto, Kostya S. Novoselov, Shuicheng Yan. iclr 2023: [doi]

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