Related papers: Distinguishing noisy crystalline structures using …
Localized waves in disordered one-dimensional materials have been studied for decades, including white-noise and correlated disorder, as well as quasi-periodic disorder. How these wave phenomena relate to those in crystalline (periodic…
Accurately estimating high-order moments of quantum states is an elementary precondition for many crucial tasks in quantum computing, such as entanglement spectroscopy, entropy estimation, spectrum estimation, and predicting non-linear…
We develop a general stability analysis for objective structures, which constitute a far reaching generalization of crystal lattice systems. We show that these particle systems, although in general neither periodic nor space filling, allow…
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…
Under sufficient permanent random covalent bonding, a fluid of atoms or small molecules is transformed into an amorphous solid network. Being amorphous, local structural properties in such networks vary across the sample. A natural order…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
Recently, a classical approach to continuous structures has been proposed in [ABBMZ] and [Z] that extends the class of structures falling under the scope of [HI] or [BBHU]. These articles introduce the notion of structures with a standard…
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and sophisticated, methods have been proposed and applied. The…
Particle tracking is a key to single-particle-level confocal microscopy observation of colloidal suspensions, emulsions, and granular matter. The conventional tracking method has not been able to provide accurate information on the size of…
We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter. Our method iteratively subtracts thermal noises or perturbations in atomic…
Structural global parameter identifiability indicates whether one can determine a parameter's value from given inputs and outputs in the absence of noise. If a given model has parameters for which there may be infinitely many values, such…
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…
A link between structural ordering and slow dynamics has recently attracted much attention from the context of the origin of glassy slow dynamics. Candidates for such structural order are icosahedral, exotic amorphous, and crystal-like.…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…
The goal of ordinal embedding is to represent items as points in a low-dimensional Euclidean space given a set of constraints in the form of distance comparisons like "item $i$ is closer to item $j$ than item $k$". Ordinal constraints like…
Periodic point sets model all solid crystalline materials (crystals) whose atoms can be considered zero-sized points with or without atomic types. This paper addresses the fundamental problem of checking whether claimed crystals are novel,…
A criterion on the asymptotic stability of fractional-order systems with incomensurate orders is proposed in this paper. Existing methods always assume order parameters be rational numbers or the ratios of any two orders be rational…