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PreprintarXiv licencearXiv

A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals

  • Shunya Yamada
  • Kazuaki Toyoura
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Abstract

We propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our approaches circumvent the challenges of high-dimensional collective variables (CVs) by employing replica state exchange MetaD and parallel bias MetaD, both of which decompose the high-dimensional CVs into multiple lower-dimensional ones. As a benchmark, we investigate two-dimensional lithium (Li) diffusion in LixTiS2 across a wide range of Li concentrations. The Li jump frequencies estimated from the obtained FESs exhibit concentration- and temperature-dependent trends consistent with previous kinetic Monte Carlo simulations and nuclear magnetic resonance measurements. Our approaches provide a promising framework for capturing the slow dynamics of diffusive carriers that are typically inaccessible to conventional molecular dynamics simulations.

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Cite

BibTeXRIS
BibTeX
@misc{yamada2026metadynamicsbased,
  title = {{A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals}},
  author = {Shunya Yamada and Kazuaki Toyoura},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2605.23360},
  eprint = {2605.23360},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2605.23360},
}
RIS
TY  - UNPB
TI  - A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals
AU  - Shunya Yamada
AU  - Kazuaki Toyoura
PY  - 2026
DA  - 2026/09/04
PB  - arXiv
DO  - 10.48550/arxiv.2605.23360
UR  - https://arxiv.org/abs/2605.23360
AB  - We propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our approaches circumvent the challenges of high-dimensional collective variables (CVs) by employing replica state exchange MetaD and parallel bias MetaD, both of which decompose the high-dimensional CVs into multiple lower-dimensional ones. As a benchmark, we investigate two-dimensional lithium (Li) diffusion in LixTiS2 across a wide range of Li concentrations. The Li jump frequencies estimated from the obtained FESs exhibit concentration- and temperature-dependent trends consistent with previous kinetic Monte Carlo simulations and nuclear magnetic resonance measurements. Our approaches provide a promising framework for capturing the slow dynamics of diffusive carriers that are typically inaccessible to conventional molecular dynamics simulations.
ER  -