A fast and rigorous numerical tool to measure length-scale artifacts in molecular simulations
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866917056434143232 |
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| author | Reible, Benedikt M. Liebreich, Nils Hartmann, Carsten Site, Luigi Delle |
| author_facet | Reible, Benedikt M. Liebreich, Nils Hartmann, Carsten Site, Luigi Delle |
| contents | The two-sided Bogoliubov inequality for classical and quantum many-body systems is a theorem that provides rigorous bounds on the free-energy cost of partitioning a given system into two or more independent subsystems. This theorem motivates the definition of a quality factor which directly quantifies the degree of statistical-mechanical consistency achieved by a given simulation box size. A major technical merit of the theorem is that, for systems with two-body interactions and a known radial distribution function, the quality factor can be computed by evaluating just two six-dimensional integrals. In this work, we present a numerical algorithm for computing the quality factor and demonstrate its consistency with respect to results in the literature obtained from simulations performed at different box sizes. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2511_01442 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A fast and rigorous numerical tool to measure length-scale artifacts in molecular simulations Reible, Benedikt M. Liebreich, Nils Hartmann, Carsten Site, Luigi Delle Computational Physics Statistical Mechanics Mathematical Physics The two-sided Bogoliubov inequality for classical and quantum many-body systems is a theorem that provides rigorous bounds on the free-energy cost of partitioning a given system into two or more independent subsystems. This theorem motivates the definition of a quality factor which directly quantifies the degree of statistical-mechanical consistency achieved by a given simulation box size. A major technical merit of the theorem is that, for systems with two-body interactions and a known radial distribution function, the quality factor can be computed by evaluating just two six-dimensional integrals. In this work, we present a numerical algorithm for computing the quality factor and demonstrate its consistency with respect to results in the literature obtained from simulations performed at different box sizes. |
| title | A fast and rigorous numerical tool to measure length-scale artifacts in molecular simulations |
| topic | Computational Physics Statistical Mechanics Mathematical Physics |
| url | https://arxiv.org/abs/2511.01442 |