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Density-Functional Theory of Quantum Freezing: Sensitivity to Liquid-State Structure and Statistics

A. R. Denton·P. Nielaba·N. W. Ashcroft
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Abstract

Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid, assuming negligible exchange for the Fermi solid. The required liquid-state input data are obtained from a paired phonon analysis and the Feynman approximation, connecting the static structure factor and the linear response function. The Fermi liquid is treated by the Wu-Feenberg cluster expansion, which approximately accounts for the effects of antisymmetry. Liquid-solid transitions for both systems are obtained with no adjustment of input data. Limited quantitative agreement with simulation indicates a need for further improvement of the liquid-state input through practical alternatives to the Feynman approximation.

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A. R. Denton, P. Nielaba, N. W. Ashcroft. 1997-03-17. Density-Functional Theory of Quantum Freezing: Sensitivity to Liquid-State Structure and Statistics. https://doi.org/10.1088/0953-8984%2F9%2F20%2F006

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