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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.02538 |
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| _version_ | 1866914936035213312 |
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| author | Chiang, Ying-Chih Otto, Frank Essex, Jonathan W. |
| author_facet | Chiang, Ying-Chih Otto, Frank Essex, Jonathan W. |
| contents | We propose a simple estimator that allows to calculate the absolute value of a system's partition function from a finite sampling of its canonical ensemble. The estimator utilizes a volume correction term to compensate the effect that the finite sampling cannot cover the whole configuration space. As a proof of concept, the estimator is applied to calculate the partition function for several model systems, and the results are compared with the numerically exact solutions. Excellent agreement is found, demonstrating that a solution for an efficient calculation of partition functions is possible. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_02538 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A Partition Function Estimator Chiang, Ying-Chih Otto, Frank Essex, Jonathan W. Statistical Mechanics Chemical Physics Computational Physics We propose a simple estimator that allows to calculate the absolute value of a system's partition function from a finite sampling of its canonical ensemble. The estimator utilizes a volume correction term to compensate the effect that the finite sampling cannot cover the whole configuration space. As a proof of concept, the estimator is applied to calculate the partition function for several model systems, and the results are compared with the numerically exact solutions. Excellent agreement is found, demonstrating that a solution for an efficient calculation of partition functions is possible. |
| title | A Partition Function Estimator |
| topic | Statistical Mechanics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2409.02538 |