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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

Cornell Affiliated Author(s)

Author

J. Lischner
Tomas Arias

Abstract

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. © 2008 The American Physical Society.

Date Published

Journal

Physical Review Letters

Volume

101

Issue

21

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-56849126829&doi=10.1103%2fPhysRevLett.101.216401&partnerID=40&md5=58c8ccc1022aad88fec8579680a9305b

DOI

10.1103/PhysRevLett.101.216401

Group (Lab)

Tomas Arias Group

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