Mean Spherical Approximation-Based
Partitioned Density Functional Theory |
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Authors: | ZHOU Shi-Qi |
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Institution: | Institute of Modern Statistical Mechanics and Department of
Packaging Engineering, Zhuzhou Institute of
Technology, Zhuzhou 412008, China |
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Abstract: | 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)=?∫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 ? and the short range of the a kernel function.
Improvement over the previous theories is proposed and tested. |
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Keywords: | mean spherical approximation density functional theory direct correlation function |
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