Related papers: Evaluating the electron density model by applying …
A two-dimensional Fourier transform of hadron form factors allows to determine their charge density in transverse space. We show that this method can be applied to any virtual photon induced transition, such as \gamma *(q)+N -> \pi N. Only…
Electromagnetic form factors have long been used to probe the underlying charge and magnetization densities of hadrons and nuclei. Traditional three-dimensional Fourier transform methods are not rigorously applicable for systems with…
Second-order structure functions and power spectral densities are popular tools in the study of statistical properties across scales, particularly for the analysis of turbulent flows. Although intimately related, analyses primarily use one…
The core theme of X-ray crystallography is reconstructing the electron density distribution of crystals under the constraints of observed diffraction data. Nevertheless, the reconstruction of electron density distribution by straightforward…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
In the recent paper [17] the first experimental determination of the density matrix of a free electron beam has been reported. The employed method leads to a linear inverse problem with a positive semidefinite operator as unknown. The…
In contemporary magnetic confinement devices, the density distribution is sensed with interferometers and actuated with feedback controlled gas injection and open-loop pellet injection. This is at variance with the density control for ITER…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Fast Fourier transform based estimators are formulated for measuring momentum power spectra, including the auto power spectra of the momentum, the momentum divergence, and the cross spectrum of density fluctuation and momentum divergence.…
This article consists of a brief discussion of the energy density over time or frequency that is obtained with the wavelet transform. Also an efficient algorithm is suggested to calculate the continuous transform with the Morlet wavelet.…
The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the…
The problem of the determination of the charge density from limited information about the charge form factor is an ill-posed inverse problem. A Bayesian probabilistic approach to this problem which permits to take into account both errors…
Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model for accurate charge density prediction. Our model naturally preserves physical…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…