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The Explicit Density Functional, and its Connection with Entropy Maximisation
 

Summary: The Explicit Density Functional, and its Connection with Entropy
Maximisation
Phil Attard
Ian Wark Research Institute, University of South Australia,
Mawson Lakes SA 5095 Australia
J. Stat. Phys. 100, 445473 (2000)
Abstract
The intrinsic Helmholtz free energy, commonly used
as a basis for density functional theories, is here given
explicitly as a cluster diagram expansion with density
field points. Also given are explicit variational pro-
cedures for determining the chemical potential for a
given density, the pair potential for a given pair corre-
lation function, and the pair correlation function for
a given pair potential. The physical meaning of the
density functional is established within the context
of a new derivation of statistical mechanics based on
entropy that supplies a variational principle for equi-
librium by generalising the thermodynamic potential
to non-equilibrium states. This shows that the con-

  

Source: Attard, Phil - School of Chemistry, University of Sydney

 

Collections: Chemistry