A rotational and time-reversal equivariant neural network designed to represent the spin–orbital density functional theory Hamiltonian as a function of the atomic and magnetic structure enables ab initio electronic-structure calculations of magnetic superstructures. These calculations can efficiently and accurately predict subtle magnetic effects in various chemical environments.
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This is a summary of: Li, H. et al. Deep-learning electronic-structure calculation of magnetic superstructures. Nat. Comput. Sci. https://doi.org/10.1038/s43588-023-00424-3 (2023).
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A deep-learning method for studying magnetic superstructures. Nat Comput Sci 3, 287–288 (2023). https://doi.org/10.1038/s43588-023-00425-2