Mean Spherical Approximation-Based Partitioned
Density Functional Theory
ZHOU Shi-Qi
【期刊名称】《理论物理通讯（英文版）》 【年(卷),期】2003(040)012
【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 function.Improvement over the previous theories is proposed and tested.
【总页数】6页(721-726)
【关键词】mean spherical approximation;density functional
Mean Spherical Approximation-Based Partitioned Density Functional Theory
