4 papers
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…
The orientational structure of a model patchy particle fluid: simulations, integral equations, density functional theory and machine learning
Alessandro Simon, Luc Belloni, Daniel Borgis +1
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral 4-patch fluid (Kern--Frenkel model). Using integral equations, either (i) HNC or (ii) a m…