Active Learning the High-Dimensional Transferable Hubbard U and V Parameters in the DFT + U + V Scheme.

Yu, Wei; Zhang, Zhaofu; Wan, Xuhao; Guo, Hailing; Gui, Qingzhong; Peng, Yuan; Li, Yifei; Fu, Wenjie; Lu, Dingyi; Ye, Yuchen; Guo, Yuzheng

Yu, Wei; Zhang, Zhaofu; Wan, Xuhao; Guo, Hailing; Gui, Qingzhong; Peng, Yuan; Li, Yifei; Fu, Wenjie; Lu, Dingyi; Ye, Yuchen; Guo, Yuzheng.

Afiliação

Yu W; School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China.
Zhang Z; The Institute of Technological Sciences, Wuhan University, Wuhan 430072, China.
Wan X; School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China.
Guo H; School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China.
Gui Q; School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China.
Peng Y; China Electronics Technology Group Corporation, Beijing 100846, China.
Li Y; China Electronics Technology Group Corporation, Beijing 100846, China.
Fu W; China Electronics Technology Group Corporation, Beijing 100846, China.
Lu D; China Electronics Technology Group Corporation, Beijing 100846, China.
Ye Y; China Electronics Technology Group Corporation, Beijing 100846, China.
Guo Y; School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China.

J Chem Theory Comput ; 19(18): 6425-6433, 2023 Sep 26.

Article em En | MEDLINE | ID: mdl-37709728

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2023 Tipo de documento: Article País de afiliação: China

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