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Machine learning the Hubbard *U* parameter in DFT+*U* using Bayesian optimization

Engineering and Technology

Machine learning the Hubbard *U* parameter in DFT+*U* using Bayesian optimization

M. Yu, S. Yang, et al.

Explore a novel machine learning approach that employs Bayesian optimization to pinpoint optimal Hubbard *U* parameters in DFT+*U* calculations, achieving band structures on par with, or even superior to, traditional linear response methods. This exciting research was conducted by Maituo Yu, Shuyang Yang, Chunzhi Wu, and Noa Marom.

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