10 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…
Structural crossovers of quasi-one-dimensional patchy hard superellipses
Sakineh Mizani, Martin Oettel, Péter Gurin +1
We study a quasi-one-dimensional associating fluid composed of hard superellipses carrying two patches interacting through a directional Kern--Frenkel potential. Using the Transfer…
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…
Non-monotonic roughness evolution in film growth on weakly interacting substrates
Dmitry Lapkin, Ismael S. S. Carrasco, Catherine Cruz Luukkonen +5
Thin film deposition on weakly interacting substrates exhibits a unique growth mode characterized by initially strong island formation and rapidly increasing roughness, which reach…
Emergence of mixed orientational ordering in quasi-one-dimensional superdisk and superball fluids
Sakineh Mizani, Martin Oettel, Péter Gurin +1
We report the discovery of a mixed orientational structure in the quasi-one-dimensional fluid of hard non-spherical bodies with the exact calculation of the thermodynamic and struc…