27 citations · 30 across the 5 of their papers we have counts for
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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…
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…
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…
Machine Learning approaches to classical density functional theory
Alessandro Simon, Martin Oettel
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilib…
Machine learning of a density functional for anisotropic patchy particles
Alessandro Simon, Jens Weimar, Georg Martius +1
Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here we formulate an approach to the Kern-Frenkel model via classical dens…