Lattice Fundamental Measure Theory beyond 0D Cavities: Dimers on Square Lattices

Michael Zimmermann; Martin Oettel

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arXiv · 2309.14881

Lattice Fundamental Measure Theory beyond 0D Cavities: Dimers on Square Lattices

Michael Zimmermann·Martin Oettel

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Abstract

Using classical density functional theory, we study the behavior of dimers, i.e. hard rods of length $L=2$, on a two-dimensional cubic lattice. For deriving a free energy functional, we employ Levy's prescription which is based on the minimization of a microscopic free energy with respect to the many-body probability under the constraint of a fixed density profile. Using that, we recover the functional originally found by Lafuente and Cuesta and derive an extension. With this extension, the free energy functional is exact on cavities that can hold at most two particles simultaneously. The new functional improves the prediction of the free energy in bulk as well as in highly confined systems, especially for high packing fractions, in comparison to that of Lafuente and Cuesta.

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Michael Zimmermann, Martin Oettel. 2023-09-26. Lattice Fundamental Measure Theory beyond 0D Cavities: Dimers on Square Lattices. https://arxiv.org/abs/2309.14881

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