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• W2044063591 abstract "We formulate a density-functional theory that is capable of describing simultaneously the solid, liquid, and gas phases of a simple classical material. The formalism can be reduced to the Ebner-Saam-Stroud theory for the liquid-gas case and to a generalized version of the Ramakrishnan-Youssouff theory for the liquid-solid case. The theory requires as input the direct correlation functions of a uniform fluid. As an example we apply the formalism to the calculation of the phase diagram of a system with Lennard-Jones intermolecular interactions. We obtain the correlation functions from a closure scheme proposed by Zerah and Hansen [J. Chem. Phys. 84, 2336 (1986)]. The calculated density-temperature phase diagram compares favorably with those obtained from numerical simulations of the same model system. We also compute the equations of state in the solid and fluid phases." @default.
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• W2044063591 date "1991-04-01" @default.
• W2044063591 modified "2023-09-23" @default.
• W2044063591 title "Density-functional theory for classical fluids and solids" @default.
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• W2044063591 doi "https://doi.org/10.1103/physreva.43.4355" @default.
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