Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation - researchr publication

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He Li, Zun Wang, Nianlong Zou, Meng Ye, Runzhang Xu, Xiaoxun Gong, Wenhui Duan, Yong Xu. Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation. Nat. Comput. Sci., 2(6):367-377, 2022. [doi]

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