Related papers: Quantification of Crystal Packing Similarity from …
Classical hard spheres crystallize at equilibrium at high enough density. Crystals made up of stackings of 2-dimensional hexagonal close-packed layers (e.g. fcc, hcp, etc.) differ in entropy by only about $10^{-3}k_B$ per sphere (all…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
We introduce a simple spherical model whose structural properties are similar to the ones generated by models with directional interactions, by employing a binary mixture of large and small hard spheres, with a square-well attraction acting…
We analyze static point-to-set correlations in glass-forming liquids. The generic idea is to freeze the position of a set of particles in an equilibrium configuration and to perform sampling in the presence of this additional constraint.…
A new line of research uses compression methods to measure the similarity between signals. Two signals are considered similar if one can be compressed significantly when the information of the other is known. The existing compression-based…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
Using molecular dynamics simulations, we investigate the crystallization pathways of two exemplary systems that form the same complex crystal structure but differ fundamentally in the nature of their particle interactions. One system is…
We investigated the nucleation process at the molecular level. Controlled sticking of individual atoms onto mass selected clusters over a wide mass range has been carried out for the first time. We measured the absolute unimolecular…
Higher order parameters in the hard disk fluid are computed to investigate the number, the life time and size of transient crystal nuclei in the pre-freezing phase. The methodology introduces further neighbor shells bond orientational order…
A topological shape analysis is proposed and utilized to learn concepts that reflect shape commonalities. Our approach is two-fold: i) a spatial topology analysis of point cloud segment constellations within objects. Therein constellations…
Order parameters based on spherical harmonics and Fourier coefficients already play a significant role in condensed matter research in the context of systems of spherical or point particles. Here, we extend these types of order parameter to…
This paper describes the results of our theoretical and numerical studies of hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls, under creeping-flow conditions. We propose a novel…
We explore the relationship between symmetrisation and entanglement through measurements on few-particle systems in a multi-well potential. In particular, considering two or three trapped atoms, we measure and distinguish correlations…
When the density parameter is close to unity, the universe has a large curvature radius independently of its being hyperbolic, flat, or spherical. Whatever the curvature, the universe may have either a simply connected or a multiply…
We shed new light on entanglement measures in multipartite quantum systems by taking a computational-complexity approach toward quantifying quantum entanglement with two familiar notions--approximability and distinguishability. Built upon…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Holography is a cornerstone characterisation and imaging technique that can be applied to the full electromagnetic spectrum, from X-rays to radio waves or even particles such as neutrons. The key property in all these holographic approaches…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Using computed x-ray tomography we determine the three dimensional (3d) structure of binary hard sphere mixtures as a function of composition and size ratio of the particles, q. Using a recently introduced four-point correlation function we…