Related papers: Quantifying Local Point-Group-Symmetry Order in Co…
Liquid crystals consisting of biaxial particles can exhibit a much richer phase behavior than their uniaxial counterparts. Usually, one has to rely on simulation results to understand the phase diagram of these systems, since very few…
Crystal structure prediction (CSP) is crucial for identifying stable crystal structures in given systems and is a prerequisite for computational atomistic simulations. Recent advances in neural network potentials (NNPs) have reduced the…
We consider an infinitesimal volume where there are many rigid molecules of the same kind, and discuss the description and classification of the local anisotropy in this volume by tensors. First, we examine the symmetry of a rigid molecule,…
The point group symmetry of materials is closely related to their physical properties and quite important for material modeling. However, superlattice materials have more complex symmetry conditions than crystals due to their multilevel…
In computational chemistry, crystal structure prediction (CSP) is an optimization problem that involves discovering the lowest energy stable crystal structure for a given chemical formula. This problem is challenging as it requires…
After Boltzmann and Gibbs, the notion of disorder in statistical physics relates to ensembles, not to individual states. This disorder is measured by the logarithm of ensemble volume, the entropy. But recent results about measure…
The reader is informed about a method for the objective identification of the plane symmetry group of a "noisy" crystal pattern. Without giving numerical details, this information theory based method is applied to two beautiful pieces of…
We investigate how structural ordering, i.e. crystallization, affects the flow of bidisperse granular materials in a quasi-two-dimensional silo. By systematically varying the mass fraction of two particle sizes, we finely tune the degree of…
We would like to present a comprehensive study on the classification of iron ore pellets, aimed at identifying quality violations in the final product, alongside the development of an innovative imagebased measurement method utilizing the…
Constraint Programming (CP) and Local Search (LS) are different paradigms for dealing with combinatorial search and optimization problems. Their complementary features motivated researchers to create hybrid CP/LS solutions, maintaining both…
Detecting structures at the particle scale within plastically deformed crystalline materials allows a better understanding of the occurring phenomena. While previous approaches mostly relied on applying hand-chosen criteria on different…
Higher-order topological phases (HOTPs) host exotic topological states that go beyond the traditional bulk-boundary correspondence. Up to now, there is still a lack of experimentally measurable momentum-space topological characterization…
The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures for a given chemical composition. Here we extend this method to predict the crystal structure of polymers by…
Typical stabilizer codes aim to solve the general problem of fault-tolerance without regard for the structure of a specific system. By incorporating a broader representation-theoretic perspective, we provide a generalized framework that…
A generalized notion of a nonlocal tensor order parameter is introduced within the framework of the phenomenological approach. This parameter has the form of a traceless tensor correlation function or a tensor integral operator. Based on…
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…
The study of combinations of drugs/drug-schedules gained increasing attention in various therapeutic areas recently. In oncology, the aim of phase I combination clinical trial is to find the maximum tolerated combination (MTC). Many…
Many remarkably robust, rapid and spontaneous self-assembly phenomena in nature can be modeled geometrically starting from a collection of rigid bunches of spheres. This paper highlights the role of symmetry in sphere-based assembly…
Our understanding of phases of matter relies on symmetry breaking, one example being water ice whose crystalline structure breaks the continuous translation symmetry of space. Recently, breaking of time translation symmetry was observed in…
Hard convex polyhedra, idealized models for anisotropic colloids and nanoparticles, are known to form variety of orientational phases despite the regular arrangement of particles in the crystalline assemblies. Based on the orientational…