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Atom-Resolved Machine Learning of Dielectric and Piezoelectric Response

Liu, Jinyu et al.
arXiv (All) · Papers
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Predicting dielectric and piezoelectric responses in structurally complex materials requires large simulation cells, for which density-functional perturbation theory (DFPT) calculations scale as $\mathcal{O}(N^4)$ and become computationally prohibitive. However, machine-learning approaches have rema
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