Related papers: Quantitative structure determination from experime…
The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to…
Sharp-momentum transition matrix elements for scattering from a short-range Gaussian potential are computed using a real-time path integral. The computation is based on a numerical implementation of a new interpretation of the path integral…
In this paper, the approach for considering fast charged particles scattering on targets of complex structure, which contains some isolated substructures, was expanded to account quadratic potential terms. Based on this approach, the…
Optoacoustic image formation is conventionally based upon ultrasound time-of-flight readings from multiple detection positions. Herein, we exploit acoustic scattering to physically encode the position of optical absorbers in the acquired…
Differential evolution indicators are introduced for 3D spatiotemporal imaging of micromechanical processes in complex materials where progressive variations due to manufacturing and/or aging are housed in a highly scattering background of…
An application of resonant inelastic x-ray scattering technique for studying of optical scale excitations in electron-correlated materials is discussed. Examples are given including data obtained for 3d transition metal, lanthanide, and…
This paper presents a novel approach for computing substructure characteristic modes. This method leverages electromagnetic scattering matrices and spherical wave expansion to directly decompose electromagnetic fields. Unlike conventional…
Electron backscatter diffraction is a widely used technique for nano- to micro-scale analysis of crystal structure and orientation. Backscatter patterns produced by an alloy solid solution matrix and its ordered superlattice exhibit only…
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…
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…
Conventional wisdom presumes that low-coordinated crystal ground states require directional interactions. Using our recently introduced optimization procedure to achieve self-assembly of targeted structures (Phys. Rev. Lett. 95, 228301…
A transfer-matrix algorithm is presented herein as a beginning to study the transmission characteristics of coherent light through three-dimensional periodic microstructures, in which the structures are treated as two-dimensional-layer…
Small-angle scattering (SAS) of X-rays, neutrons or light from ensembles of randomly oriented and placed deterministic fractal structures are studied theoretically. In the standard analysis, a very few parameters can be determined from SAS…
Nanobeam electron diffraction can probe local structural properties of complex crystalline materials including phase, orientation, tilt, strain, and polarization. Ideally, each diffraction pattern from a projected area of a few unit cells…
${}^3$He beam spin-echo experiments have been used to study surface morphology, molecular and atomic surface diffusion, phonon dispersions, phason dispersions and phase transitions of ionic liquids. However, the interactions between…
We present detailed elaboration and first generally applicable linearization routines of the \textit{Parameter Space Concept} (PSC) for determining 1-dimensionally projected structures of $m$ independent scatterers. This crystal…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
We present a new analysis method for atomic resolution four-dimensional scanning transmission electron microscopy (4D-STEM, in which a diffraction pattern is collected at each point of a raster scan of a focused electron beam across the…
We outline a strategy for quantitatively evaluating the conformational characteristics of self-assembled structures using the techniques of contrast variation small angle neutron scattering. By means of basis function expansion, a case…
The problem of electron-proton scattering is handed over both the elastic and inelastic scattering. Two models are presented in this sense. The first, depends on the multi photon exchange ladder diagram, where the transition matrix is…