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提出了一个基于空穴相关函数的非均匀链状分子系统的密度泛函理论，其中，链分子是相切连接的柔性硬球链，并处于两块平行的无限大平板之间。其亥氏函数由理想和剩余两部分组成，它们都是分子密度分布的泛函，其中剩余部分由链的空穴相关函数计算。在数值计算中应用了嵌入计算机分子模拟的方程组求解方法。计算了三个链节组成的分子的密度分布，与ＭＣ数据吻合良好。
A density functional theory (DFT) for a nonhomogeneous chain-like molecular system based on hole-related functions is proposed, in which chain molecules are tangent flexible hard-chain links and lie between two parallel infinite plates. The His function consists of the ideal and the remaining two components, all of which are functions of the molecular density distribution, with the remainder calculated by the hole-related functions of the chains. In the numerical calculation, the method of solving equations in computer molecular simulation is applied. The density distribution of molecules composed of three links was calculated, which was in good agreement with MC data.