Related papers: Quantifying Local Point-Group-Symmetry Order in Co…
We present an algorithm for the determination of the local symmetry group for arbitrary k-points in 3D Brillouin zones. First, we test our implementation against tabulated results available for standard high-symmetry points (given by…
Ordered matchings, defined as graphs with linearly ordered vertices, where each vertex is connected to exactly one edge, play a crucial role in the area of ordered graphs and their homomorphisms. Therefore, we consider related problems from…
Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer time because of slow energy minimizations for millions of…
Mathematical crystal chemistry views crystal structures as the optimal solutions of mathematical optimization problem formalizing inorganic structural chemistry. This paper introduces the minimum and maximum atomic radii depending on the…
We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…
Molecular crystal structure prediction (CSP) seeks the most stable periodic structure given the chemical composition of a molecule and pressure-temperature conditions. Modern CSP solvers use global optimization methods to search for…
The problem of synchronization over a group $\mathcal{G}$ aims to estimate a collection of group elements $G^*_1, \dots, G^*_n \in \mathcal{G}$ based on noisy observations of a subset of all pairwise ratios of the form $G^*_i {G^*_j}^{-1}$.…
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…
Machine learning methods are becoming increasingly important for the development of materials science. In spite of this, the use of image analysis in the development of these systems is still recent and underexplored, especially in…
In this letter, we present a new metric for characterizing the geometric conditions encountered in cellular positioning based on the angular spread of the base stations (BSs). The metric is shown to be closely related to the…
Liquid crystals are known for their optical birefringence, a property that gives rise to intricate patterns and colors when viewed in a microscope between crossed polarisers. Resulting images are rich in geometric patterns and serve as…
In this paper, we develop a parameterized proximal point algorithm (P-PPA) for solving a class of separable convex programming problems subject to linear and convex constraints. The proposed algorithm is provable to be globally convergent…
The confluence of quantum mechanics and complexity, which leads to the emergence of rich, exotic states of matter, motivates the extension of our concepts of quantum ordering. The twin concepts of spontaneously broken symmetry, described in…
We use a random pinning procedure to investigate stable glassy states associated with large deviations of the activity in a model glass-former. We pin particles both from active (equilibrium) configurations and from stable (inactive) glassy…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
This paper presents a regularized regression model with a two-level structural sparsity penalty applied to locate individual atoms in a noisy scanning transmission electron microscopy image (STEM). In crystals, the locations of atoms is…
We present a new numerical scheme to study systems of non-convex, irregular, and punctured particles in an efficient manner. We employ this method to analyze regular packings of odd-shaped bodies, not only from a nanoparticle but also both…
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
Coupled phase-oscillators are important models related to synchronization. Recently, Ott-Antonsen(OA) ansatz is developed and used to get low-dimensional collective behaviors in coupled oscillator systems. In this paper, we develop a simple…