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High throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to…
Machine learning is attracting surging interest across nearly all scientific areas by enabling the analysis of large datasets and the extraction of scientific information from incomplete data. Data-driven science is rapidly growing,…
The soft diffraction phenomena in the elastic proton-proton scattering are reviewed from the viewpoint of experiments at the LHC (TOTEM and ATLAS collaboration). In the framework of the High Energy Generalized Structure (HEGS) model the…
Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic arrangements. We present RealPXRD-Solver, a generative model…
We introduce a novel diffusion-based spectral algorithm to tackle regression analysis on high-dimensional data, particularly data embedded within lower-dimensional manifolds. Traditional spectral algorithms often fall short in such…
The appearance of direct electron detectors marked a new era for electron diffraction. Their high sensitivity and low noise opens the possibility to extend electron diffraction from transmission electron microscopes (TEM) to lower energies…
We introduce ultrafast low-energy electron diffraction (ULEED) in backscattering for the study of structural dynamics at surfaces. Using a tip-based source of ultrashort electron pulses, we investigate the optically-driven transition…
Inverse scattering is the process of estimating the spatial distribution of the scattering potential of an object by measuring the scattered wavefields around it. In this paper, we consider reflection tomography of high contrast objects…
Fast power system state estimation (SE) solution is of paramount importance for achieving real-time decision making in power grid operations. Semidefinite programming (SDP) reformulation has been shown effective to obtain the global optimum…
We propose a novel iterative numerical method to solve the three-dimensional inverse obstacle scattering problem of recovering the shape of the obstacle from far-field measurements. To address the inherent ill-posed nature of the inverse…
This work presents a highly optimized computational framework for the Discrete Dipole Approximation, a numerical method for calculating the optical properties associated with a target of arbitrary geometry that is widely used in…
We fully generalize a previously-developed computational geometry tool [1] to perform large-scale simulations of arbitrary two-dimensional faceted surfaces $z = h(x,y)$. Our method uses a three-component facet/edge/junction storage model,…
We develop a computational framework that leverages the features of sophisticated software tools and numerics to tackle some of the pressing issues in the realm of earth sciences. The algorithms to handle the physics of multiphase flow,…
We develop a simple and reliable analytical model that allows describing the electromagnetic response of all-dielectric metasurfaces consisting of a single-layer array of high-permittivity spherical particles. By combining Mie theory with a…
The Refl1d program is used for modeling and fitting data from neutron and X-ray reflectometry experiments. The model of the (thin-film) samples is typically constructed of discrete layers of different scattering-length densities (SLD).…
In recent years, reversible data hiding (RDH), a new research hotspot in the field of information security, has been paid more and more attention by researchers. Most of the existing RDH schemes do not fully take it into account that…
We propose a high resolution spatial diagnostic method via inserting a millimeter-gap grating into the collimated terahertz beam to monitor the minute variation of the terahertz beam in strong-field terahertz sources, which is difficult to…
Many fundamental processes of structural changes at surfaces occur on a pico- or femtosecond time scale. In order to study such ultra-fast processes, we have combined modern surface science techniques with fs-laser pulses in a pump-probe…
Electron backscatter diffraction (EBSD) is a technique used to measure crystallographic features in the scanning electron microscope. The technique is highly automated and readily accessible in many laboratories. EBSD pattern indexing is…
An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimisation in a trajectory basis. The method is applied to experimental data from x-ray scattering of the photochemical ring-opening…