Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning

He Zhang, Siyuan Liu, Jiacheng You, Chang Liu 0030, Shuxin Zheng, Ziheng Lu, Tong Wang 0014, Nanning Zheng 0001, Bin Shao. Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning. Nat. Comput. Sci., 4(3):210-223, 2024. [doi]

Authors

He Zhang

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Siyuan Liu

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Jiacheng You

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Chang Liu 0030

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Shuxin Zheng

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Ziheng Lu

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Tong Wang 0014

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Nanning Zheng 0001

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Bin Shao

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