Deep neural network for the dielectric response of insulators

Linfeng Zhang, Mohan Chen, Xifan Wu, Han Wang, E. Weinan, Roberto Car

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab initio density functional theory, wherein the electronic centers are uniquely assigned by the maximally localized Wannier functions. When combined with the deep potential model of the atomic potential energy surface, the scheme predicts the dielectric response of insulators for trajectories inaccessible to direct ab initio simulation. The scheme is nonperturbative and can capture the response of a mutating chemical environment. We demonstrate the approach by calculating the infrared spectra of liquid water at standard conditions, and of ice under extreme pressure, when it transforms from a molecular to an ionic crystal.

Original languageEnglish (US)
Article number041121
JournalPhysical Review B
Volume102
Issue number4
DOIs
StatePublished - Jul 15 2020

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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