Kohn-Sham-like approach toward a classical density-functional theory of inhomogeneous polar molecular liquids: An application to liquid hydrogen chloride
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
Research Area
Group (Lab)
Tomas Arias Group