HYBRID WDA - A WEIGHTED-DENSITY APPROXIMATION FOR INHOMOGENEOUS FLUIDS

被引:68
作者
LEIDL, R
WAGNER, H
机构
[1] Sektion Physik der Universität München, 8000 München 2
关键词
D O I
10.1063/1.465022
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We introduce a density functional approach to inhomogeneous fluids which is an interpolation between the original weighted-density approximation (WDA) and its modified version (MWDA). Our ''hybridized'' ansatz (HWDA) employs both a locally weighted density like the WDA and an additional globally averaged density like the MWDA. To test the HWDA we calculate triplet direct correlation functions of a homogeneous hard-sphere fluid and the density profiles of a hard-sphere liquid near a hard wall. The HWDA is also applied to the problem of surface segregation in a binary hard-sphere mixture. Comparison with simulation data demonstrates that the HWDA improves the popular MWDA qualitatively as well as quantitatively without spoiling the computational convenience of the latter.
引用
收藏
页码:4142 / 4148
页数:7
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