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A Statistic Vectorial Complex Ray Model (SVCRM) is proposed for the scattering of a plane wave by a non-spherical dielectric particle in three dimensions. This method counts the complex amplitudes of all rays arriving in a tiny box in the…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Two different Reverse Monte Carlo strategies, 'RMC++' and 'RMCPOW', have been compared for determining the microscopic structure of some liquid and amorphous solid systems on the basis of neutron diffraction measurements. The first, '$g(r)$…
Most dimensionality reduction methods employ frequency domain representations obtained from matrix diagonalization and may not be efficient for large datasets with relatively high intrinsic dimensions. To address this challenge, Correlated…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Solving crystal structures from kinematical X-ray or electron diffraction patterns of single crystals requires many more diffracted beams to be recorded than there are atoms in the structure, since the phases of the structure factors can…
We introduce the Linearized Diffusion Map (LDM), a novel linear dimensionality reduction method constructed via a linear approximation of the diffusion-map kernel. LDM integrates the geometric intuition of diffusion-based nonlinear methods…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
Characteristic modes of arbitrary two-dimensional periodic systems are analyzed using scattering parameter data. This approach bypasses the need for periodic integral equations and allows for characteristic modes to be computed from generic…
Statistically sound crystallographic symmetry classifications are obtained with information theory based methods in the presence of approximately Gaussian distributed noise. A set of three synthetic patterns with strong Fedorov type…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
The geometry-based stochastic channel models (GSCM), which can describe realistic channel impulse responses, often rely on the existence of both {\em local} and {\em far} scatterers. However, their visibility from both the base station (BS)…
Generative models trained on public databases of protein structures, most of which have been determined by X-ray crystallography, now provide powerful priors for structure prediction. However, they are not readily conditioned on the…
Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods characterize the structure using descriptors such as lattice…
This paper presents a point-wise divergence-free projection method for numerical approximations of photonic quasicrystals problems. The original three-dimensional quasiperiodic Maxwell's system is transformed into a periodic one in higher…
The Point Spread Function (PSF) is a key figure of merit for specifying the angular resolution of optical systems and, as the demand for higher and higher angular resolution increases, the problem of surface finishing must be taken…
This paper proposes a method for detecting multiple scatterers (targets) in the elevation direction for synthetic aperture radar (SAR) tomography. The proposed method can resolve closely spaced targets through a twostep procedure. In the…
A one-dimensional non-iterative direct method was employed for normalized crystal truncation rod. The non-iterative approach, utilizing Kramers-Kronig relation, avoids the ambiguities due to the improper initial model or the incomplete…
We analyse the performance of a recursive Monte Carlo method for the Bayesian estimation of the static parameters of a discrete--time state--space Markov model. The algorithm employs two layers of particle filters to approximate the…
Crystallographic symmetry classifications from real-world images with periodicities in two dimensions (2D) are of interest to crystallographers and practitioners of computer vision studies alike. Currently, these classifications are…