Density Functional Theory for Small Systems: Hard Spheres in a Closed Spherical Cavity

A. González, J. A. White, F. L. Román, S. Velasco, and R. Evans
Phys. Rev. Lett. 79, 2466 – Published 29 September 1997
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Abstract

We present a new approach to determining the equilibrium structure of a closed (canonical) inhomogeneous fluid which combines grand canonical density functional theory and a series expansion of the distribution functions in powers of (1/N¯), where N¯ is the average number of particles. For hard spheres in a hard spherical cavity, comparison with canonical Monte Carlo results shows that the method is rather accurate, even for small values of N¯. In certain (high packing) situations the density profile develops a pronounced peak in the center of the cavity. Accounting properly for such peaks provides a severe test of any density functional approximation.

  • Received 14 July 1997

DOI:https://doi.org/10.1103/PhysRevLett.79.2466

©1997 American Physical Society

Authors & Affiliations

A. González, J. A. White, F. L. Román, and S. Velasco

  • Departamento de Física Aplicada, Facultad de Ciencias, Universidad de Salamanca, 37008 Salamanca, Spain

R. Evans

  • H H Wills Physics Laboratory, University of Bristol, Bristol BS8 1TL, United Kingdom
  • and Fachbereich Physik, Bergische Universität Wuppertal, D 42097 Wuppertal, Germany

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Issue

Vol. 79, Iss. 13 — 29 September 1997

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