Efficient perturbations for basin hopping in amorphous glasses
Abstract
Efficient exploration of the complex potential-energy landscapes of amorphous materials is central to computational structure discovery and refinement. Conventional Monte Carlo, reverse Monte Carlo, and related methods typically sample configuration space through small, local trial moves and may require millions to tens of millions of moves to converge. Here, we evaluate larger, nonlocal perturbations followed by local geometry relaxation as an alternative sampling strategy. We develop and test four perturbation types using amorphous Al2O3 as a model system. Among them, moving an oxygen atom to change the coordination numbers of two aluminum atoms, allows access to low-energy configurations with substantially fewer trial moves than a conventional Monte Carlo trajectory. These results suggest that relaxation-assisted nonlocal moves could reduce trapping in local minima and improve sampling in structure-search and reverse Monte Carlo workflows.
Related
- Structural prediction of B18Y2 cluster: A Machine-Learning-Assisted Basin-Hopping Study
- Quantum metrology of hopping strength in one-dimensional chains
- Superconductivity in the Repulsive Hubbard Model on Different Geometries Induced by Density-Assisted Hopping
- Superdiffusion in a random two-dimensional system with time-reversal symmetry and long-range hopping
- Semi-localized ground state in a 1D system with long-range hopping
BibTeX
@misc{du2026efficient,
title = {{Efficient perturbations for basin hopping in amorphous glasses}},
author = {Coraline Du and Hye Sol Kim and Scott C. Warren},
howpublished = {arXiv},
year = {2026},
month = aug,
doi = {10.48550/arxiv.2608.27680},
eprint = {2608.27680},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2608.27680},
note = {CC0},
}
RIS
TY - UNPB
TI - Efficient perturbations for basin hopping in amorphous glasses
AU - Coraline Du
AU - Hye Sol Kim
AU - Scott C. Warren
PY - 2026
DA - 2026/08/27
PB - arXiv
DO - 10.48550/arxiv.2608.27680
UR - https://arxiv.org/abs/2608.27680
AB - Efficient exploration of the complex potential-energy landscapes of amorphous materials is central to computational structure discovery and refinement. Conventional Monte Carlo, reverse Monte Carlo, and related methods typically sample configuration space through small, local trial moves and may require millions to tens of millions of moves to converge. Here, we evaluate larger, nonlocal perturbations followed by local geometry relaxation as an alternative sampling strategy. We develop and test four perturbation types using amorphous Al_2O_3 as a model system. Among them, moving an oxygen atom to change the coordination numbers of two aluminum atoms, allows access to low-energy configurations with substantially fewer trial moves than a conventional Monte Carlo trajectory. These results suggest that relaxation-assisted nonlocal moves could reduce trapping in local minima and improve sampling in structure-search and reverse Monte Carlo workflows.
ER -