Mean Spherical Approximation-Based Partitioned Density Functional Theory

作     者：ZHOUShi-Qi 

作者机构：InstituteofModernStatisticalMechanicsandDepartmentofPackagingEngineeringZhuzhouInstituteofTechnologyZhuzhou412008China 

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2003年第40卷第6X期

页      面：721-726页

核心收录：

学科分类：080704[工学-流体机械及工程] 080103[工学-流体力学] 08[工学] 0807[工学-动力工程及工程热物理] 0801[工学-力学（可授工学、理学学位）] 

基　　金：国家自然科学基金 the Scientific Research Fund of Hunan Provincial Education Department 

主　　题：球形近似 密度函数理论 直接相关函数 FPEA 流体力学 函数扰动扩张近似 

摘      要：Previous literature claims that the density functional theory for non-uniform non-hard sphere interaction potential fluid can be improved on by treating the tail part by the third order functional perturbation expansion approximation (FPEA) with the symmetrical and intuitive consideration-based simple function C0(3)(r1, r2, r3) =ζ∫ dr4a(r4 - r1)a(r4 - r2)a(r4 - r3) as the uniform third order direct correlation function (DCF) for the tail part,here kernel function a(r) = (6/πσ3)Heaviside(σ/2 - r). The present contribution concludes that for the mean spherical approximation-based second order DCF, the terms higher than second order in the FPEA of the tail part of the non-uniform first order DCF are exactly zero. The reason for the partial success of the previous a kernel function-based third order FPEA for the tail part is due to the adjustable parameter ζ and the short range of the a kernel *** over the previous theories is proposed and tested.