Fundamental measure theory for predicting many-body correlation functions

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 structures, particularly at low and intermediate wave vectors. At higher wave vectors, 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.

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Publication Details

Journal
Physical review. E
Published
2025-11-25
DOI
https://doi.org/10.1103/qddb-nrc5
Primary Topic
Material Dynamics and Properties
Type
article
Field-Weighted Citation Impact
0.00

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article

Fundamental measure theory for predicting many-body correlation functions

Liesbeth M. C. Janssen, Ilian Pihlajamaa, Teunike A. van de Pol
Physical review. E
Material Dynamics and Properties
article

Fundamental measure theory for predicting many-body correlation functions

Liesbeth M. C. Janssen, Ilian Pihlajamaa, Teunike A. van de Pol
article en

Abstract

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 structures, particularly at low and intermediate wave vectors. At higher wave vectors, 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.

Physical review. EVol. 112(5)
Eindhoven University of Technology (NL)
Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Openalex Percentile: Top 70%
Material Dynamics and Properties
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