Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2008-06-27
Phys. Rev. Lett. 101, 216401 (2008)
Physics
Condensed Matter
Soft Condensed Matter
4 pages, 2 eps-figures, submitted to Physical Review Letters
Scientific paper
10.1103/PhysRevLett.101.216401
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.
Arias Tomás A.
Lischner Johannes
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