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Routes to the Density Profile and Structural Inconsistency.

S. M. Tschopp,H. Vahid,J. Brader

Published 2025 in Journal of Physical Chemistry B

ABSTRACT

Classical density functional theory (DFT) is the primary method for investigations of inhomogeneous fluids in external fields. It requires the excess Helmholtz free energy functional as input to an Euler-Lagrange equation for the one-body density. A variant of this methodology, the force-DFT, uses instead the Yvon-Born-Green equation to generate density profiles. It is known that the latter are consistent with the virial route to the thermodynamics, while DFT is consistent with the compressibility route. In this work we will show an alternative DFT scheme using the Lovett-Mou-Buff-Wertheim (LMBW) equation to obtain density profiles, that are shown to be also consistent with the compressibility route. However, force-DFT and LMBW DFT can both be implemented using a closure relation on the level of the two-body correlation functions. This is proven to be an advantageous feature, opening the possibility of an optimization scheme in which the structural inconsistency between different routes to the density profile is minimized. ("Structural inconsistency" is a generalization of the notion of thermodynamic inconsistency, familiar from bulk integral equation studies). Numerical results are given for the density profiles of two-dimensional systems of hard-core Yukawa particles with a repulsive or an attractive tail, in planar geometry.

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