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How to Extend the Bridge Density Functional Approximation to the Conˉned Non-hard Sphere Fluid
Shi-qi Zhou
Key Laboratory of Green Packaging and Biological Nanotechnolog of Hunan Province, and Institute of Modern Statistical Mechanics, Hunan University of Technology, Zhuzhou 412008, China
Abstract:
A theoretical method was proposed to extend a bridge density functional approximation (BDFA) for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones (L J) fluid. The DFT approach for LJ fluid is simple, quantitatively accurate in a wide range of coexistence phase and external field parameters.Especially, the DFT approach only needs a second order direct correlation function (DCF) of the coexistence bulk fluid as input, and is therefore applicable to the subcritical temperature region. The present theoretical method can be regarded as a non-uniform counterpart of the thermodynamic perturbation theory, in which it is not at the level of the free energy but at the level of the second order DCF.
Key words:  Density functional theory, Bridge density functional approximation, Hard sphere fluid, Correlation function
FundProject:
扩展桥密度泛函近似于非匀一非硬球流体
周世琦
湖南省绿色包装和生物纳米技术实验室,湖南工业大学现代统 计力学研究所,株洲412008
摘要:
为了将非匀一硬球流体的桥密度泛函近似扩展到非匀一非硬球流体,提出了一个理论方案.所得的LJ流体的密度泛函近似计算简单,精确.特别是密度泛函近似仅仅需要共存体相流体的二阶直接相关函数作为输入,因而可以应用于超临界与亚临界温度.所提出的理论方案可以认为是热力学理论的非匀一对应物.
关键词:  密度泛函理论,桥密度泛函近似,硬球流体,相关函数
DOI:10.1360/cjcp2006.19(4).319.6
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