TY - JOUR
T1 - Comment on “Classical density functional theory of freezing in simple fluids
T2 - Numerically induced false solutions”
AU - Dasgupta, Chandan
AU - Valls, Oriol T.
PY - 2003/1/1
Y1 - 2003/1/1
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevE.67.063501
DO - 10.1103/PhysRevE.67.063501
M3 - Article
AN - SCOPUS:85037247239
SN - 1539-3755
VL - 67
JO - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
JF - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
IS - 6
ER -