关键词: 密度泛函理论, 桥泛函, 缔合硬球流体, 积分方程理论, 硬球流体

Abstract: To extend the recently proposed density functional theory(DFT)methodology to non-uniform non-hard sphere fluid, a new bridge functional as a function of indirect correlation function was proposed, which was based on analysis on the asymptotic behavior of the Ornstein-Zernike equation system and the Taylor expansion series whose re-normalization resulted in an adjustable parameter determined by combining the new bridge functional with the DFT methodology to make the contact density from a single hard wall satisfy the sum rule. The combination of the new bridge functional and the DFT methodology predicted well the density distribution profile of hard sphere fluid near a hard wall or confined in a spherical cavity, Lennard-Jones fluid and adhesive hard sphere fluid confined between two hard walls when compared with the available computer simulation data.

Key words: Density functional theory, Bridge functional, Adhesive hard sphere fluid, Integral equation theory, Hard sphere fluid