A partition function estimator
A partition function estimator
We propose an estimator that allows us to calculate the value of a simple system’s partition function using finite sampling. The core idea is to neglect the contribution from high energy microstates, which are difficult to be sampled properly, and then calculate a volume correction term to compensate for this. As a proof of concept, the estimator is applied to calculate the partition function for several model systems, ranging from a simple harmonic oscillator to a Lennard-Jones fluid with hundreds of particles. Our results agree well with the numerically exact solutions or reference data, demonstrating that efficiently estimating partition functions for the studied example cases is possible and computationally affordable.
Chiang, Ying-Chih
43f774db-0976-46e1-91aa-db1fe2f8e249
Otto, Frank
64965109-8319-4055-ba2c-931684507f3b
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
14 January 2025
Chiang, Ying-Chih
43f774db-0976-46e1-91aa-db1fe2f8e249
Otto, Frank
64965109-8319-4055-ba2c-931684507f3b
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Chiang, Ying-Chih, Otto, Frank and Essex, Jonathan W.
(2025)
A partition function estimator.
The Journal of Chemical Physics, 162 (2), [024104].
(doi:10.1063/5.0237340).
Abstract
We propose an estimator that allows us to calculate the value of a simple system’s partition function using finite sampling. The core idea is to neglect the contribution from high energy microstates, which are difficult to be sampled properly, and then calculate a volume correction term to compensate for this. As a proof of concept, the estimator is applied to calculate the partition function for several model systems, ranging from a simple harmonic oscillator to a Lennard-Jones fluid with hundreds of particles. Our results agree well with the numerically exact solutions or reference data, demonstrating that efficiently estimating partition functions for the studied example cases is possible and computationally affordable.
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Accepted/In Press date: 23 December 2024
e-pub ahead of print date: 8 January 2025
Published date: 14 January 2025
Identifiers
Local EPrints ID: 501674
URI: http://eprints.soton.ac.uk/id/eprint/501674
ISSN: 0021-9606
PURE UUID: e850dab3-eb86-4e42-8e9b-a9c599c5eb72
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Date deposited: 05 Jun 2025 16:51
Last modified: 06 Jun 2025 01:34
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Contributors
Author:
Ying-Chih Chiang
Author:
Frank Otto
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