A density functional for the lattice gas from fundamental measure theory

Abstract

We construct a density functional for the lattice gas / Ising model on square and cubic lattices based on lattice fundamental measure theory. In order to treat the nearest-neighbor attractions between the lattice gas particles, the model is mapped to a multicomponent model of hard particles with additional lattice polymers where effective attractions between particles arise from the depletion effect. The lattice polymers are further treated via the introduction of polymer clusters (labelled by the numbers of polymer they contain) such that the model becomes a multicomponent model of particles and polymer clusters with nonadditive hard interactions. The density functional for this nonadditive hard model is constructed with lattice fundamental measure theory. The resulting bulk phase diagram recovers the Bethe-Peierls approximation and planar interface tensions show a considerable improvement compared to the standard mean-field functional and are close to simulation results in three dimensions. We demonstrate the existence of planar interface solutions at chemical potentials away from coexistence when the equimolar interface position is constrained to arbitrary real values.

22 pages, 12 figures, to be published in Phys. Rev. E

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• Analytical classical density functionals from an equation learning network
• A density functional theory for general hard-core lattice gases
• The isotropic-nematic transition for hard rods on a three--dimensional (3D) cubic lattice
• Anisotropy of the interface tension of the three-dimensional Ising model
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