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PreprintCC BY 4.0arXiv

OpenFerro: a unified framework for mesoscale ferroic dynamics and enhanced sampling

  • Pinchen Xie
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Abstract

Modeling ferroic materials requires connecting microscopic fluctuations to collective dynamics over mesoscales. We introduce OpenFerro, a unified lattice-field dynamics framework that combines flexible Hamiltonians, automatic differentiation, parallel execution, and enhanced sampling. The same framework can simulate ferroelectric domain motion, magnetic disordering, and coupled spin-lattice thermodynamics. On four graphics processors, a bulk BaTiO3 benchmark with long-range dipolar interaction reaches 8403 unit cells, representing 3 billion atoms through the retained lattice variables. We simulate polarization textures in a PbTiO3/SrTiO3 superlattice spanning 0.8 μm laterally and a BaTiO3 nanoparticle 200~nm in diameter, retaining unit-cell resolution. We also demonstrate enhanced-sampling simulations that reconstruct the polarization free-energy surface of bulk BaTiO3 without a prescribed polynomial form. With moderate computational resources, OpenFerro achieves atomistic-resolution simulations at mesoscopic scales traditionally studied with continuum models.

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Cite

BibTeXRIS
BibTeX
@misc{xie2026openferro,
  title = {{OpenFerro: a unified framework for mesoscale ferroic dynamics and enhanced sampling}},
  author = {Pinchen Xie},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.33335},
  eprint = {2610.33335},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.33335},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - OpenFerro: a unified framework for mesoscale ferroic dynamics and enhanced sampling
AU  - Pinchen Xie
PY  - 2026
DA  - 2026/10/23
PB  - arXiv
DO  - 10.48550/arxiv.2610.33335
UR  - https://arxiv.org/abs/2610.33335
AB  - Modeling ferroic materials requires connecting microscopic fluctuations to collective dynamics over mesoscales. We introduce OpenFerro, a unified lattice-field dynamics framework that combines flexible Hamiltonians, automatic differentiation, parallel execution, and enhanced sampling. The same framework can simulate ferroelectric domain motion, magnetic disordering, and coupled spin-lattice thermodynamics. On four graphics processors, a bulk BaTiO_3 benchmark with long-range dipolar interaction reaches 840^3 unit cells, representing 3 billion atoms through the retained lattice variables. We simulate polarization textures in a PbTiO_3/SrTiO_3 superlattice spanning 0.8 μm laterally and a BaTiO_3 nanoparticle 200~nm in diameter, retaining unit-cell resolution. We also demonstrate enhanced-sampling simulations that reconstruct the polarization free-energy surface of bulk BaTiO_3 without a prescribed polynomial form. With moderate computational resources, OpenFerro achieves atomistic-resolution simulations at mesoscopic scales traditionally studied with continuum models.
ER  -