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Original Articles

Self-consistent LDA approach for closed-shell atomic liquids

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Pages 53-59 | Published online: 20 Aug 2006
 

Abstract

A simple local density scheme, suitable for closed-shell systems, is used to calculate the polarizability of rare-gas liquids. To assess its accuracy the scheme is first applied to the calculation of the total energy of rare-gas crystals, which is then analysed in terms of Lennard-Jones parameters. The accuracy is comparable to that obtained in Xα band calculations. The environmental potential in the liquid phase is constructed using published molecular-dynamics results for the pair correlation function of a Lennard-Jones fluid. The calculated liquid polarizabilities are of the typical LDA quality. The comparison between the isolated atom and the liquid phase shows in all cases a small decrease in polarizability in accord with simple considerations of compression effects in the condensed phase.

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