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Machine learning interatomic potential can infer electrical response

Published: April 7, 2025 | arXiv ID: 2504.05169v1

By: Peichen Zhong , Dongjin Kim , Daniel S. King and more

BigTech Affiliations: University of California, Berkeley

Potential Business Impact:

Predicts how materials react to electricity.

Business Areas:
Semiconductor Hardware, Science and Engineering

Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not by themselves incorporate electrical response. Here, we show that polarization and Born effective charge (BEC) tensors can be directly extracted from long-range MLIPs within the Latent Ewald Summation (LES) framework, solely by learning from energy and force data. Using this approach, we predict the infrared spectra of bulk water under zero or finite external electric fields, ionic conductivities of high-pressure superionic ice, and the phase transition and hysteresis in ferroelectric PbTiO$_3$ perovskite. This work thus extends the capability of MLIPs to predict electrical response--without training on charges or polarization or BECs--and enables accurate modeling of electric-field-driven processes in diverse systems at scale.

Country of Origin
🇺🇸 United States

Page Count
12 pages

Category
Condensed Matter:
Materials Science