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

摘要

The Gordian knot of density-functional theories for classical molecularliquids remains finding an accurate free-energy functional in terms of thedensities of the atomic sites of the molecules. Following Kohn and Sham, weshow how to solve this problem by considering noninteracting molecules in a setof effective potentials. This shift in perspective leads to an accurate andcomputationally tractable description in terms of simple three-dimensionalfunctions. We also treat both the linear- and saturation- dielectric responsesof polar systems, presenting liquid hydrogen chloride as a case study.