MODIFIED MEISTER-KROLL DENSITY-FUNCTIONAL APPLIED TO THE STRUCTURE OFAN INHOMOGENEOUS HARD-SPHERE FLUID

Citation
M. Calleja et G. Rickayzen, MODIFIED MEISTER-KROLL DENSITY-FUNCTIONAL APPLIED TO THE STRUCTURE OFAN INHOMOGENEOUS HARD-SPHERE FLUID, Molecular physics, 79(4), 1993, pp. 809-818
Citations number
16
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00268976
Volume
79
Issue
4
Year of publication
1993
Pages
809 - 818
Database
ISI
SICI code
0026-8976(1993)79:4<809:MMDATT>2.0.ZU;2-B
Abstract
An alternative choice for the coarse-grained density to be used in the density functional introduced by Meister and Kroll is proposed and th e resulting functional is used in the determination of the structure o f a hard-sphere fluid near a hard wall. The coarse-grained density rho (a)(r) is chosen as the long wavelength component of the actual densit y rho(r). This ensures that rho(a)(r) is slowly varying compared with rho(r). When compared with the density profile obtained by computer si mulation, the results are comparable with those obtained by Groot and van der Eerden. Both methods ensure that the density functional leads to the correct direct correlation function of the homogeneous fluid.