Optimum free energy in the reference functional approach for the integral equations theory

被引:14
作者
Ayadim, A. [1 ]
Oettel, M. [2 ]
Amokrane, S. [1 ]
机构
[1] Univ Paris Est Creteil, Fac Sci & Technol, F-94010 Creteil, France
[2] Johannes Gutenberg Univ Mainz, Inst Phys, D-55099 Mainz, Germany
关键词
HARD-SPHERE EQUATION; SIMPLE FLUIDS; OF-STATE; MIXTURES; UNIVERSALITY; RANGE;
D O I
10.1088/0953-8984/21/11/115103
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We investigate the question of determining the bulk properties of liquids, required as input for practical applications of the density functional theory of inhomogeneous systems, using density functional theory itself. By considering the reference functional approach in the test particle limit, we derive an expression of the bulk free energy that is consistent with the closure of the Ornstein-Zernike equations in which the bridge functions are obtained from the reference system bridge functional. By examining the connection between the free energy functional and the formally exact bulk free energy, we obtain an improved expression of the corresponding non-local term in the standard reference hypernetted chain theory derived by Lado. In this way, we also clarify the meaning of the recently proposed criterion for determining the optimum hard-sphere diameter in the reference system. This leads to a theory in which the sole input is the reference system bridge functional both for the homogeneous system and the inhomogeneous one. The accuracy of this method is illustrated with the standard case of the Lennard-Jones fluid and with a Yukawa fluid with very short range attraction.
引用
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页数:9
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