Weighted-density approximation for general nonuniform fluid mixtures.
In order to construct a general density-functional theory for nonuniform fluid mixtures, we propose an extension to multicomponent systems of the weighted-density approximation of Curtin and Ashcroft [Phys. Rev. A 32, 2909 (1985)]. This extension corrects a deficiency in a similar extension proposed earlier by Denton and Ashcroft [Phys. Rev. A 42, 7312 (1990)], in that that functional cannot be applied to the multicomponent nonuniform fluid systems with spatially varying composition, such as solid-fluid interfaces. As a test of the accuracy of our functional, we apply it to the calculation of the freezing phase diagram of a binary hard-sphere fluid, and compare the results to simulation and the Denton-Ashcroft extension.
Davidchack
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Department of Chemistry and Kansas Institute for Theoretical and Computational Science, University of Kansas, Lawrence, Kansas 66045, USA.
Laird
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BB