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The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…
A microscopic description of nuclear fission represents one of the most challenging problems in nuclear theory. While phenomenological coordinates, such as multipole moments, have often been employed to describe fission, it is not obvious…
This preliminary paper presents initial explorations in rendering Iterated Function System (IFS) fractals using a differentiable rendering pipeline. Differentiable rendering is a recent innovation at the intersection of computer graphics…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…
In many scientific applications, the target probability distribution cannot be evaluated in closed form or sampled from directly. Instead, it can often be decomposed into multiple components, some of which are accessible only through…
The problem of formulating a thermodynamically-consistent finite internal partition function (IPF) in nonideal hydrogen plasma systems is investigated and analyzed within the chemical picture revealing inaccuracies and inconsistencies…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
X-Ray radiographs are one of the primary results from inertial confinement fusion (ICF) experiments. Issues such as scarcity of experimental data, high levels of noise in the data, lack of ground truth data, and low resolution of data limit…
Molecular emission from the galactic and extragalactic interstellar medium (ISM) is often used to determine the physical conditions of the dense gas. However, even from spatially resolved regions, the observed molecules are not necessarily…
Consider the scattering of a time-harmonic plane wave by heterogeneous media consisting of linear or nonlinear point scatterers and extended obstacles. A generalized Foldy-Lax formulation is developed to take fully into account of the…
Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amount of information such as crystal structure, presence and…
This paper concerns the reconstruction of multiple elastic parameters (Lam\'e parameters and density) of an inhomogeneous medium embedded in an infinite homogeneous isotropic background in $\mathbb{R}^2$. The direct scattering problem is…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was…
Experimental diagnostics, analysis tools and simulations represent particle distributions in various forms and coordinates. Algorithms to manage these data are needed on platforms like the ITER Integrated Modelling & Analysis Suite (IMAS),…
Diffraction tomography aims to recover an object's scattering potential from measured wave fields. In the classical setting, the object is illuminated by plane waves from many directions, and the Fourier diffraction theorem provides a…
The time-dependent optical properties of molecular systems are investigated by step-scan Fourier-transform spectroscopy in order to explore the dynamics at phase transitions and molecular orientation in the milli- and microsecond range. The…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Grazing incidence x-ray scattering provides nanostructural information for thin film samples, but single images generally do not provide information on film thickness or the full complex index of refraction. Additionally, for thin films…