Generating functionals, consistency, and uniqueness in the integral equation theory of liquids

Details Generating functionals, consistency, and uniqueness in the integral equation theory of liquids Generating functionals, consistency, and uniqueness in the integral equation theory of liquids

2003-04-20

arxiv.org/abs/cond-mat/0304449v1

J. Chem. Phys. 119, 3810 (2003)

Physics

Condensed Matter

27 pages, 5 figures

Scientific paper

10.1063/1.1590642

We discuss and illustrate through numerical examples the relations between generating functionals, thermodynamic consistency (in particular the virial-free energy one), and uniqueness of the solution, in the integral equation theory of liquids. We propose a new approach for deriving closures automatically satisfying such characteristics. Results from a first exploration of this program are presented and discussed.

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