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cond-mat.stat-mech2026
Cubic-Equivariant Neural Density Functional Theory for Three-Dimensional Lattice Fluids
Jens Weimar, Martin Oettel, Alessandro Simon
We construct a neural classical density functional that acts directly on unrestricted three-dimensional density profiles. As a computationally tractable test bed, we consider paral…
cond-mat.stat-mech2026
Free-volume origin of diverging direct correlations in hard crystals: insights from an exact one-dimensional model
Alessandro Simon, Martin Oettel
Second order direct correlation functions in three-dimensional hard-sphere crystals have much larger amplitudes (of the order of where is th…
cond-mat.stat-mech2026
Density Profiles and Direct Correlation Functions from Density Functional Theory in Binary Hard-Sphere Crystals: Substitutional Solid and Interstitial Solid Solution
Alessandro Simon, Martin Oettel
We determine the fully resolved equilibrium density profiles for two binary hard-sphere crystal structures using classical density functional theory through the White Bear II funct…