Fast free-energy estimation for complex systems with nonreversible simulated tempering
Abstract
We discuss free-energy estimation for complex systems using simulated tempering with Wang--Landau-type feedback. We show that introducing nonreversible dynamics in temperature space and multiple temperature updates per step significantly accelerates the convergence of the free-energy estimate. We then apply the algorithm to the three-dimensional Edwards-Anderson spin-glass model. Our results show that the algorithm can precisely estimate the free energy up to a large system size L ≃ 64, and that subsequent equilibrium simulated tempering simulations with the estimated free energy can rapidly sample from the Boltzmann distributions over a wide temperature range that covers the spin-glass transition temperature. The convergence time of our algorithm grows much more slowly with system size than that of another known algorithm for on-the-fly free-energy estimation.
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BibTeX
@misc{nishikawa2026fast,
title = {{Fast free-energy estimation for complex systems with nonreversible simulated tempering}},
author = {Yoshihiko Nishikawa and Koji Hukushima},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.08598},
eprint = {2610.08598},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.08598},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Fast free-energy estimation for complex systems with nonreversible simulated tempering
AU - Yoshihiko Nishikawa
AU - Koji Hukushima
PY - 2026
DA - 2026/10/06
PB - arXiv
DO - 10.48550/arxiv.2610.08598
UR - https://arxiv.org/abs/2610.08598
AB - We discuss free-energy estimation for complex systems using simulated tempering with Wang--Landau-type feedback. We show that introducing nonreversible dynamics in temperature space and multiple temperature updates per step significantly accelerates the convergence of the free-energy estimate. We then apply the algorithm to the three-dimensional Edwards-Anderson spin-glass model. Our results show that the algorithm can precisely estimate the free energy up to a large system size L ≃ 64, and that subsequent equilibrium simulated tempering simulations with the estimated free energy can rapidly sample from the Boltzmann distributions over a wide temperature range that covers the spin-glass transition temperature. The convergence time of our algorithm grows much more slowly with system size than that of another known algorithm for on-the-fly free-energy estimation.
ER -