Machine Learning of a Density Functional for Anisotropic Patchy Particles.

Abstract

Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here, we formulate an approach to the Kern-Frenkel model via the classical density functional theory to describe the positionally and orientationally resolved equilibrium density distributions in flat wall geometries. The density functional is split into a reference part for the orientationally averaged density and an orientational part in mean-field approximation. To bring the orientational part into a kernel form suitable for machine learning (ML) techniques, an expansion into orientational invariants and the proper incorporation of single-particle symmetries are formulated. The mean-field kernel is constructed via ML on the basis of hard wall simulation data. The results are compared to the well-known random-phase approximation, which strongly underestimates the orientational correlations close to the wall. Successes and shortcomings of the mean-field treatment of the orientational part are highlighted and perspectives are given for attaining a full-density functional via ML.