The research groups of Xu Yong and Duan Wenhui of Tsinghua University have obtained new results in first-principles calculations. The research groups of Xu Yong and Duan Wenhui of the Department of Physics of Tsinghua University have developed a deep learning method called DeepH,

2024/04/2323:45:32 science 1254

Tsinghua Xu Yong and Duan Wenhui Research groups have obtained new results in first principles calculation

The research groups of Xu Yong and Duan Wenhui of Tsinghua University have obtained new results in first-principles calculations. The research groups of Xu Yong and Duan Wenhui of the Department of Physics of Tsinghua University have developed a deep learning method called DeepH, - DayDayNews

Tsinghua University Department of Physics Xu Yong and Duan Wenhui’s research groups have developed a deep learning method DeepH, which can quickly realize the configuration of materials , the density functional theory Hamiltonian that predicts the configuration of any atom with high accuracy can greatly accelerate electronic structure calculations. The DeepH method makes full use of the local principle of electronic properties and can give accurate predictions in large-scale material systems by only using a model trained on a small system data set.


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