Comment on “Classical density functional theory of freezing in simple fluids: Numerically induced false solutions”

Chandan Dasgupta, Oriol T. Valls

Research output: Contribution to journalArticlepeer-review

Abstract

In a recent numerical study [Phys. Rev. E 64, 062501 (2001)] of a discretized free-energy functional for the freezing of a hard-sphere fluid, Valera, Pinski, and Johnson (VPJ) found unphysical, spurious free-energy minima. They concluded that free-energy minima obtained in similar previous work on hard spheres using relatively coarse discretization scales were also numerical artifacts. We show here that this conclusion is erroneous: the qualitatively unphysical results found by VPJ do not originate from the coarseness of the mesh but, rather, are themselves artifacts arising from the particular way in which VPJ discretize the direct correlation function. When a more appropriate discretization scheme is used, as in our own earlier work, the results are physical.

Original languageEnglish (US)
Number of pages1
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume67
Issue number6
DOIs
StatePublished - Jan 1 2003

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