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We perform a comparative study of the free energies and the densitydistributions in hard sphere crystals using Monte Carlo simulations and densityfunctional theory (employing Fundamental Measure functionals). Using a recentlyintroduced technique (Schilling and Schmid, J. Chem. Phys 131, 231102 (2009))we obtain crystal free energies to a high precision. The free energies fromFundamental Measure theory are in good agreement with the simulation resultsand demonstrate the applicability of these functionals to the treatment ofother problems involving crystallization. The agreement between FMT andsimulations on the level of the free energies is also reflected in the densitydistributions around single lattice sites. Overall, the peak widths andanisotropy signs for different lattice directions agree, however, it is foundthat Fundamental Measure theory gives slightly narrower peaks with moreanisotropy than seen in the simulations. Among the three types of FundamentalMeasure functionals studied, only the White Bear II functional (Hansen-Goos andRoth, J. Phys.: Condens. Matter 18, 8413 (2006)) exhibits sensible results forthe equilibrium vacancy concentration and a physical behavior of the chemicalpotential in crystals constrained by a fixed vacancy concentration.

physical review. e, statistical, nonlinear and soft matter physics

Free energies, vacancy concentrations and density distribution  anisotropies in hard--sphere crystals: A combined density functional and  simulation study