Comparison of weighted-density-functional theories for inhomogeneous liquids
Author(s) -
D. M. Kroll,
Brian B. Laird
Publication year - 1990
Publication title -
physical review a
Language(s) - English
Resource type - Journals
eISSN - 1094-1622
pISSN - 1050-2947
DOI - 10.1103/physreva.42.4806
Subject(s) - physics , helmholtz free energy , limit (mathematics) , homogeneous , energy functional , functional derivative , density functional theory , work (physics) , statistical physics , function (biology) , functional theory , classical mechanics , theoretical physics , quantum mechanics , mathematical analysis , mathematics , evolutionary biology , biology
Three recent weighted-density-functional (WDF) theories are critically examined in terms of their ability to describe correctly the structure of a hard-sphere fluid at a hard wall. A new derivation of the Curtin-Ashcroft WDF theory is given that clarifies the basic approximations behind this formulation and brings out the close relationship between their work and the WDF theories of Meister-Kroll and Groot--van der Eerden. The condition that the second functional derivative of the approximate Helmholtz free-energy functional yields the correct two-particle direct-correlation function in the homogeneous limit is found to be of crucial importance in determining good liquid structures.
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