most citedLeveraging Domain Adaptation for Accurate Machine Learning Predictions of New Halide Perovskites

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physics.chem-ph2024

Bridging electronic and classical density-functional theory using universal machine-learned functional approximations

Michelle M. Kelley, Joshua Quinton, Kamron Fazel +3

The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functiona…