239 citations · 633 across the 17 of their papers we have counts for
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physics.comp-ph2022★ 62 cited
Deep-learning electronic-structure calculation of magnetic superstructures
He Li, Zechen Tang, Xiaoxun Gong +3
Ab initio study of magnetic superstructures (e.g., magnetic skyrmion) is indispensable to the research of novel materials but bottlenecked by its formidable computational cost. For…
physics.comp-ph2022★ 126 cited
General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian
Xiaoxun Gong, He Li, Nianlong Zou +3
Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating…