arXiv Open Access 2025

Machine learning interatomic potential can infer electrical response

Peichen Zhong Dongjin Kim Daniel S. King Bingqing Cheng
Lihat Sumber

Abstrak

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.

Penulis (4)

P

Peichen Zhong

D

Dongjin Kim

D

Daniel S. King

B

Bingqing Cheng

Format Sitasi

Zhong, P., Kim, D., King, D.S., Cheng, B. (2025). Machine learning interatomic potential can infer electrical response. https://arxiv.org/abs/2504.05169

Akses Cepat

Lihat di Sumber
Informasi Jurnal
Tahun Terbit
2025
Bahasa
en
Sumber Database
arXiv
Akses
Open Access ✓