"Kohn-Shamification" of the classical density-functional theory of inhomogeneous polar molecular liquids with application to liquid hydrogen chloride

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dc.creatorLischner, Johannes
dc.creatorArias, T. A.
dc.date2008-06-27
dc.date.accessioned2026-07-07T12:39:07Z
dc.date.available2026-07-07T12:39:07Z
dc.descriptionThe 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.
dc.description4 pages, 2 eps-figures, submitted to Physical Review Letters
dc.identifierhttps://arxiv.org/abs/0806.4579
dc.identifierhttp://arxiv.org/abs/0806.4579
dc.identifierPhys. Rev. Lett. 101, 216401 (2008)
dc.identifierdoi:10.1103/PhysRevLett.101.216401
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/218995
dc.subjectSoft Condensed Matter
dc.title"Kohn-Shamification" of the classical density-functional theory of inhomogeneous polar molecular liquids with application to liquid hydrogen chloride
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