Verlet modified: Difference between revisions

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



Revision as of 14:28, 21 March 2007

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)