Density functional theory of inhomogeneous liquids. I. The liquid-vapor interface in Lennard-Jones fluids
James F. Lutsko, "Density functional theory of inhomogeneous liquids. I. The liquid-vapor interface in Lennard-Jones fluids", J. of Chemical Physics, 127, 54701 (2007) http://jimlutsko.github.io/files/Lutsko_JCP_2007.pdf
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of the homogeneous fluid, obtained, e.g., from thermodynamic perturbation theory. Comparison to the DCF obtained from simulation of a Lennard-Jones fluid shows this to be a surprisingly good approximation for a wide range of densities. The model is used to construct a density functional theory for inhomogeneous fluids which is applied to the problem of calculating the surface tension of the liquid-vapor interface. The numerical values found are in good agreement with simulation.