Self-consistent density functional theory and the equation of state for simple fluids

被引：25
|
作者：
Rosenfeld, Y [1 ]
机构：
[1] Nucl Res Ctr Negev, IL-84190 Beer Sheva, Israel
来源：
MOLECULAR PHYSICS | 1998年 / 94卷 / 06期
关键词：
D O I：
10.1080/002689798167502
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：
The accuracy of the self-consistent density functional theory, based on the idea of universality of the so-called 'bridge functional', is tested by comparison with the extensive simulations for the Lennard-Jones bulk fluid (Johnson et al. 1993, Molec. Phys., 78, 591). In this benchmark test very good agreement with the simulation results is obtained, and thermodynamic consistency is accurately obeyed between the 'Energy', 'Virial (Pressure)', and 'Compressibility' independent routes to the equation of state.
引用
收藏
页码：929 / 935
页数：7
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