Related papers: Evaluating the electron density model by applying …

We report the realization of a new iterative Fourier-transform algorithm for creating holograms that can diffract light into an arbitrary two-dimensional intensity profile. We show that the predicted intensity distributions are smooth with…

This article focuses on estimating distribution elements over a high-dimensional binary hypercube from multivariate binary data. A popular approach to this problem, optimizing Walsh basis coefficients, is made more interpretable by an…

Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…

We introduce a nonparametric spectral density estimator for continuous-time and continuous-space processes measured at fully irregular locations. Our estimator is constructed using a weighted nonuniform Fourier sum whose weights yield a…

Consider the nonparametric regression model Y=m(X)+E, where the function m is smooth but unknown, and E is independent of X. An estimator of the density of the error term E is proposed and its weak consistency is obtained. The contribution…

We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…

We investigate the possibility of electrostatic potential saturation, which may lead to the phenomenon of effective charge saturation. The system under study is a uniformly charged infinite plane immersed in an arbitrary electrolyte made up…

Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…

A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to…

Electrical impedance tomography aims at reconstructing the conductivity inside a physical body from boundary measurements of current and voltage at a finite number of contact electrodes. In many practical applications, the shape of the…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

We measured for the first time the electron density in an Extreme Ultra-Violet induced plasma. This is achieved in a low-pressure argon plasma by using a method called microwave cavity resonance spectroscopy. The measured electron density…

Spacecraft potential has often been used to infer electron density with much higher time resolution than is typically possible with plasma instruments. However, recently two studies by Torkar et al. 2017 and Graham et al. 2018 have shown…

The shape of the electron is studied using lowest-order perturbation theory. Quantities used to probe the structure of the proton: form factors, generalized parton distributions, transverse densities, Wigner distributions and the angular…

We investigate an interpolation/extrapolation method that, given scattered observations of the Fourier transform, approximates its inverse. The interpolation algorithm takes advantage of modelling the available data via a shape-driven…

Electrical impedance tomography is an imaging modality for extracting information on the conductivity distribution inside a physical body from boundary measurements of current and voltage. In many practical applications, it is a priori…

The statistical problem of estimating the effective dimension-reduction (EDR) subspace in the multi-index regression model with deterministic design and additive noise is considered. A new procedure for recovering the directions of the EDR…

We perform a frequency-resolved analysis of electron dynamics in solids to obtain microscopic insight into linear and nonlinear optical phenomena. For the analysis, we first compute the electron dynamics under optical electric fields and…

We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…

We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…