Verlet modified

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The Verlet modified (1980) (Ref. 1) closure for hard sphere fluids, in terms of the cavity correlation function, is (Eq. 3)

where several sets of values are tried for A and B (Note, when A=0 the hyper-netted chain is recovered). Later (Ref. 2) Verlet used a Padé (2/1) approximant (Eq. 6) fitted to obtain the best hard sphere results by minimising the difference between the pressures obtained via the virial and compressibility routes:

with , and .

References

  1. Loup Verlet "Integral equations for classical fluids I. The hard sphere case", Molecular Physics 41 pp. 183-190 (1980)
  2. Loup Verlet "Integral equations for classical fluids II. Hard spheres again", Molecular Physics 42 pp. 1291-1302 (1981)