Authors
Braden D Kelly, William R Smith, Douglas Henderson
Publication date
2016/9/1
Journal
Molecular Physics
Volume
114
Issue
16-17
Pages
2446-2450
Publisher
Taylor & Francis
Description
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/V3 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.
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