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Published in

Taylor and Francis Group, Molecular Physics, 16-17(114), p. 2446-2450, 2016

DOI: 10.1080/00268976.2016.1164908

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Analytical representation of the density derivative of the Percus-Yevick hard sphere radial distribution function

Journal article published in 2016 by Braden D. Kelly ORCID, Douglas Henderson, William R. Smith
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Explicit analytical expressions are presented for the density derivative, ∂gHS(R; ρ)/∂ρ, of the Percus–Yevick approximation to the hard-sphere radial distribution function for R ≤ 6σ, where σ is the hard-sphere diameter and ρ = (N/V)σ3 is the reduced density, where N is the number of particles and V is the volume. A FORTRAN program is provided for the implementation of these for R ≤ 6σ, which includes code for the calculation of gHS(R; ρ) itself over this range. We also present and incorporate within the program code convenient analytical expressions for the numerical extrapolation of both quantities past R = 6σ. Our expressions are numerically tested against exact results.