Density Functional for Hard Sphere Crystals: A Fundamental Measure Approach

Abstract

A new free energy density functional for hard spheres is presented, along the lines of the fundamental measure theory, which reproduces the Percus-Yevick equation of state and direct correlation function for the fluid, with a tensor weighted density. The functional, based on the zero-dimension limit, is exact for any one-dimensional density distribution of the spheres. The application to the hard sphere crystals gives excellent results, solving all of the qualitative problems of previous density functional approximations, including the unit cell anisotropy in the fcc lattice and the description of the metastable bcc lattice.