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cond-mat.mtrl-sci2025
Transfer learning electronic structure: millielectron volt accuracy for sub-million-atom moiré semiconductor
Ting Bao, Ning Mao, Wenhui Duan +3
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this wor…
cond-mat.mtrl-sci2024
Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials
Ting Bao, Runzhang Xu, He Li +5
Moiré-twisted materials have garnered significant research interest due to their distinctive properties and intriguing physics. However, conducting first-principles studies on such…