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Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
We generalize the concept of optical scattering matrix ($S$-matrix) to characterize harmonic generation and frequency mixing in planar metasurfaces in the limit of undepleted pump approximation. We show that the symmetry properties of such…
Considerable inroads have recently been made on algorithms to determine the sample potential from four-dimensional scanning transmission electron microscopy data from thick samples where multiple scattering cannot be neglected. This paper…
The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the…
Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…
Crystal structures are defined by the periodic arrangement of atoms in 3D space, inherently making them equivariant to SO(3) group. A fundamental requirement for crystal property prediction is that the model's output should remain invariant…
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…
This work continues the development of the raytracing method of [1] for computing the scattered fields from metasurfaces characterized by locally periodic reflection and transmission coefficients. In this work, instead of describing the…
We consider several patchy particle models that have been proposed in literature and we investigate their candidate crystal structures in a systematic way. We compare two different algorithms for predicting crystal structures: (i) an…
In this paper optimal designs for regression problems with spherical predictors of arbitrary dimension are considered. Our work is motivated by applications in material sciences, where crystallographic textures such as the missorientation…
Particle filter (PF) sequential Monte Carlo (SMC) methods are very attractive for the estimation of parameters of time dependent systems where the data is either not all available at once, or the range of time constants is wide enough to…
Researchers routinely characterize optical samples by computing the scattering cross-section. However, the experimental determination of this magnitude requires the measurement and integration of the components of the scattered field in all…
Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here we…
Scatterometry is a fast, indirect and nondestructive optical method for the quality control in the production of lithography masks. Geometry parameters of line gratings are obtained from diffracted light intensities by solving an inverse…
In this paper, based on the analysis of the formula (2.2) for calculating the elastic scattering diagrams of microparticles on a multilayer crystal surface, derived by the author in the article [3], it is shown that the stochastic approach…
The dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message-passing graph networks and equivariant models, that require millions of DFT-labeled training structures and…
While the implementation of single particle coherent diffraction imaging for non-crystalline particles is complicated by current limitations in photon flux, hit rate, and sample delivery a concept of many-particle coherent diffraction…
We present a Monte Carlo rendering framework for the physically-accurate simulation of speckle patterns arising from volumetric scattering of coherent waves. These noise-like patterns are characterized by strong statistical properties, such…
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and…
Robust PCA, the problem of PCA in the presence of outliers has been extensively investigated in the last few years. Here we focus on Robust PCA in the outlier model where each column of the data matrix is either an inlier or an outlier.…