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Kohn-Sham-like approach toward a classical density-functional theory of inhomogeneous polar molecular liquids: an application to liquid hydrogen chloride

Lischner, J.; Arias, T.A.

Physical Review Letters 101(21): 216401

2008

The Gordian knot of density-functional theories for classical molecular liquids remains finding an accurate free-energy functional in terms of the densities of the atomic sites of the molecules. Following Kohn and Sham, we show how to solve this problem by considering noninteracting molecules in a set of effective potentials. This shift in perspective leads to an accurate and computationally tractable description in terms of simple three-dimensional functions. We also treat both the linear- and saturation- dielectric responses of polar systems, presenting liquid hydrogen chloride as a case study.

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