Exchange Monte Carlo for continuous-space path integral Monte Carlo simulation
Abstract
We present an exchange Monte Carlo (EMC) method designed for application in continuous-space path integral Monte Carlo (PIMC) simulations at finite temperature. Traditional PIMC methods for bosonic systems suffer from long autocorrelation times, particularly when measuring observables affected by particle permutations, such as the winding number. To address this issue, we introduce an exchange update scheme that facilitates replica transitions between different interaction regimes, significantly accelerating Monte Carlo dynamics-especially for global observables sensitive to permutation effects. Furthermore, we incorporate stochastic potential switching (SPS) to efficiently decompose interactions, substantially enhancing computational efficiency for long-range interatomic pair potentials such as the Lennard-Jones and Aziz potentials.
Fields of Study & Subjects
Nuclear reactor physics and engineering
Markov Chains and Monte Carlo Methods
Gas Dynamics and Kinetic Theory
Publication details
- Journal / source
- Physical review. E
- Publisher
- American Physical Society (APS)
- Volume
- 113
- Issue
- 6
- Pages
- 065304–065304
- Publication date
- 22 May 2026
- Language
- EN