Fundamental measure theory for predicting many-body correlation functions
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866912674840838144 |
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| author | Pihlajamaa, Ilian van de Pol, Teunike A. Janssen, Liesbeth M. C. |
| author_facet | Pihlajamaa, Ilian van de Pol, Teunike A. Janssen, Liesbeth M. C. |
| contents | We study many-body correlation functions within various Fundamental Measure Theory (FMT) formulations and compare their predictions to Monte Carlo simulations of hard-sphere fluids. FMT accurately captures the qualitative behavior of three- and four-body structure, particularly at low and intermediate wavevectors. At higher wavevectors, the predictions of FMT vary in quantitative accuracy. We show that the dominant contributions to the four-point structure factor arise from direct triplet correlations, allowing the evaluation of four-point correlations to be greatly simplified. In glass-forming liquids at high volume fractions, FMT correctly reproduces deviations from the convolution approximation, highlighting FMT's ability to capture growing structural multipoint correlations upon supercooling. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2508_14642 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Fundamental measure theory for predicting many-body correlation functions Pihlajamaa, Ilian van de Pol, Teunike A. Janssen, Liesbeth M. C. Chemical Physics Statistical Mechanics We study many-body correlation functions within various Fundamental Measure Theory (FMT) formulations and compare their predictions to Monte Carlo simulations of hard-sphere fluids. FMT accurately captures the qualitative behavior of three- and four-body structure, particularly at low and intermediate wavevectors. At higher wavevectors, the predictions of FMT vary in quantitative accuracy. We show that the dominant contributions to the four-point structure factor arise from direct triplet correlations, allowing the evaluation of four-point correlations to be greatly simplified. In glass-forming liquids at high volume fractions, FMT correctly reproduces deviations from the convolution approximation, highlighting FMT's ability to capture growing structural multipoint correlations upon supercooling. |
| title | Fundamental measure theory for predicting many-body correlation functions |
| topic | Chemical Physics Statistical Mechanics |
| url | https://arxiv.org/abs/2508.14642 |