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Routes to the Density Profile and Structural Inconsistency.

S M Tschopp¹, H Vahid², J M Brader¹

¹Department of Physics, University of Fribourg, CH-1700 Fribourg, Switzerland.

The Journal of Physical Chemistry. B

|January 20, 2026

Summary

This summary is machine-generated.

This study introduces an alternative density functional theory (DFT) scheme using the Lovett-Mou-Buff-Wertheim (LMBW) equation. This method minimizes structural inconsistencies between thermodynamic routes for inhomogeneous fluids.

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Area of Science:

Physical Chemistry
Statistical Mechanics
Computational Physics

Background:

Classical density functional theory (DFT) is crucial for studying inhomogeneous fluids under external fields.
DFT relies on the excess Helmholtz free energy functional and the Euler-Lagrange equation.
Force-DFT, a variant, uses the Yvon-Born-Green equation, aligning with the virial thermodynamic route.

Purpose of the Study:

To present an alternative DFT scheme utilizing the Lovett-Mou-Buff-Wertheim (LMBW) equation.
To demonstrate the consistency of the LMBW DFT with the compressibility route of thermodynamics.
To explore an optimization scheme for minimizing structural inconsistencies between thermodynamic routes.

Main Methods:

Implementation of an alternative DFT scheme based on the Lovett-Mou-Buff-Wertheim (LMBW) equation.
Utilizing a closure relation on the level of two-body correlation functions for both force-DFT and LMBW DFT.
Numerical simulations for density profiles of 2D hard-core Yukawa systems in planar geometry.

Main Results:

The LMBW DFT scheme is shown to be consistent with the compressibility route for thermodynamics.
Both force-DFT and LMBW DFT can be implemented using a closure relation on two-body correlation functions.
Numerical results demonstrate density profiles for 2D systems with repulsive or attractive Yukawa tails.

Conclusions:

The proposed LMBW DFT offers an alternative consistent with the compressibility route.
The shared implementation feature of force-DFT and LMBW DFT enables minimization of structural inconsistencies.
This approach provides a unified framework for studying inhomogeneous fluids, optimizing density profile calculations.