Papers › Unified Differentiable Learning of Electric Response
Unified Differentiable Learning of Electric Response
Stefano Falletta, Andrea Cepellotti, Anders Johansson, Chuin Wei Tan, Albert Musaelian, Cameron J. Owen, Boris Kozinsky
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Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we implement an equivariant machine-learning framework where response properties stem from exact differential relationships between a generalized potential function and applied external fields. Focusing on responses to electric fields, the method predicts electric enthalpy, forces, polarization, Born charges, and polarizability within a unified model enforcing the full set of exact physical constraints, symmetries and conservation laws. Through application to α-SiO₂, we demonstrate that our approach can be used for predicting vibrational and dielectric properties of materials, and for conducting large-scale dynamics under arbitrary electric fields at unprecedented accuracy and scale. We apply our method to ferroelectric BaTiO₃ and capture the temperature-dependence and time evolution of hysteresis, revealing the underlying microscopic mechanisms of nucleation and growth that govern ferroelectric domain switching.
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