A self-consistent density-functional approach for homogeneous and inhomogeneous classical fluids

Tomonari Sumi, Hideo Sekino

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A self-consistent density-functional theory (DFT) for homogeneous and inhomogeneous classical fluids is presented using the density-functional Taylor expansion of an effective density that is introduced to describe the intrinsic excess free-energy functional. The first-order density expansion of the effective density around the uniform bulk density provides the same intrinsic excess chemical potential as the weighted density-functional approach proposed by Patra and Ghosh [J. Chem. Phys. 116 (2002) 8509]. The density-expansion coefficient is determined in a self-consistent manner by using Percus' relation between the pair correlation function and the density distribution function. The pair correlation functions for hard-sphere (HS) and Lennard-Jones (LJ) fluids as well as one-component plasma obtained from the self-consistent DFT are compared with the simulation results. The DFT with the self-consistent expansion coefficient is applied to calculate density distribution functions for the inhomogeneous fluids, interacting via the HS and LJ potentials, under external fields such as confinement in several geometries.

Original languageEnglish
Article number034605
Journaljournal of the physical society of japan
Volume77
Issue number3
DOIs
Publication statusPublished - Mar 1 2008
Externally publishedYes

Keywords

  • Density-functional theory
  • Hard-sphere fluid
  • Lennard-Jones fluid
  • One-component plasma
  • Weighted density approximation

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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