213 citations · 989 across the 36 of their papers we have counts for
38 papers
Superadiabatic Dynamical Density Functional Theory for One-Dimensional Brownian Hard-Rod Fluids
Jens Weimar, Daniel de las Heras, Martin Oettel
We study the relaxation dynamics of a one-dimensional system of hard rods at the level of one-body fields using superadiabatic dynamical density functional theory, and compare the…
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…
Neural Density Functional Theory in Higher Dimensions with Convolutional Layers
Felix Glitsch, Jens Weimar, Martin Oettel
Based on recent advancements in using machine learning for classical density functional theory for systems with one-dimensional, planar inhomogeneities, we propose a machine learni…
Competition between shape anisotropy and deformation in the ordering and close packing properties of quasi-one-dimensional hard superellipse fluids
Sakineh Mizani, Martin Oettel, Péter Gurin +1
We investigate the orientational ordering and close-packing behavior of a quasi-one-dimensional (q1D) system of hard superellipses, where the centers of the particles are confined…
Island formation in heteroepitaxial growth
Frederik Munko, Catherine Cruz Luukkonen, Ismael S. S. Carrasco +2
Island formation in strain-free heteroepitaxial deposition of thin films is analyzed using kinetic Monte Carlo simulations of two minimal lattice models and scaling approaches. The…
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…
Effective patchiness from critical points of a coarse-grained protein model with explicit shape and charge anisotropy
Jens Weimar, Frank Hirschmann, Martin Oettel
Colloidal model systems are successful in rationalizing emergent phenomena like aggregation, rheology and phase behaviour of protein solutions. Colloidal theory in conjunction with…
Universality of the close packing properties and markers of isotropic-to-tetratic crossover in quasi-one-dimensional superdisk fluid
Sakineh Mizani, Martin Oettel, Péter Gurin +1
We study equilibrium states and ordering regimes of a quasi-one-dimensional system of hard superdisks (anisotropic particles interpolating between disks and squares) where the cent…
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…
Lattice Fundamental Measure Theory beyond 0D Cavities: Dimers on Square Lattices
Michael Zimmermann, Martin Oettel
Using classical density functional theory, we study the behavior of dimers, i.e. hard rods of length , on a two-dimensional cubic lattice. For deriving a free energy functiona…
Phase diagrams for sticky rods in bulk and in a monolayer from a lattice free-energy functional for anisotropic particles with depletion attractions
Mostafa Mortazavifar, Martin Oettel
A density functional of fundamental measure type for a lattice model of anisotropic particles with hard-core repulsions and effective attractions is derived in the spirit of the As…
The isotropic-nematic transition for hard rods on a three--dimensional (3D) cubic lattice
A. Gschwind, M. Klopotek, Y. Ai +1
Using grand canonical Monte Carlo (GCMC) simulations, we investigate the isotropic-nematic phase transition for hard rods of size Lx1x1 on a 3D cubic lattice. We observe such a tra…
On the analysis of island shape evolution from diffuse x-ray scattering of organic thin films and the implications for growth
C. Frank, R. Banerjee, M. Oettel +4
Understanding the growth of organic semi-conducting molecules with shape anisotropy is of high relevance to the processing of optoelectronic devices. This work provides insight int…
Thermal vacancies in close-packing solids
Mostafa Mortazavifar, Martin Oettel
Based on Stillinger's version of cell cluster theory, we derive an expression for the equilibrium concentration of thermal monovacancies in solids which allows for a transparent in…
Stable and metastable hard sphere crystals in Fundamental Measure Theory
Mohammad Hossein Yamani, Martin Oettel
Using fully minimized fundamental measure functionals, we investigate free energies, vacancy concentrations and density distributions for bcc, fcc and hcp hard-sphere crystals. Res…
Description of hard sphere crystals and crystal-fluid interfaces: a critical comparison between density functional approaches and a phase field crystal model
M. Oettel, S. Dorosz, M. Berghoff +2
In materials science the phase field crystal approach has become popular to model crystallization processes. Phase field crystal models are in essence Landau-Ginzburg-type models,…
Mode expansion for the density profile of crystal-fluid interfaces: Hard spheres as a test case
M. Oettel
We present a technique for analyzing the full three-dimensional density profiles of a planar crystal-fluid interface in terms of density modes. These density modes can also be rela…
Tension and stiffness of the hard sphere crystal-fluid interface
Andreas Härtel, Martin Oettel, Roberto E. Rozas +3
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness f…