Related papers: Angular Gausslets
Polarizable particle systems, including charged colloids, polarizable ions, biomolecular assemblies, and soft nanomaterials, can exhibit contact electrostatic interactions that depart strongly from Coulomb behavior when dielectric mismatch…
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
The exact diagonalization technique is used to study many-particle properties of interacting electrons with spin, confined in a two-dimensional harmonic potential. The single-particle basis is limited to the lowest Landau level. The results…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
We show here the existence of the indirect coupling of electron and magnetic or nuclear ion spins in self-assembled quantum dots mediated by electron-electron interactions. With a single localized spin placed in the center of the dot, only…
Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…
This chapter discusses the importance of incorporating three-dimensional symmetries in the context of statistical learning models geared towards the interpolation of the tensorial properties of atomic-scale structures. We focus on Gaussian…
We derive the spatial coherence and intensity profiles of beams emerging from two consecutive collimating apertures, and compare our results with data. We show how to make a Gaussian Schell-model (GSM) beam by assuming Gaussian apertures.…
Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions…
We present a new method for minimizing the effects of radiative depolarization in electron storage rings by use of a minimal number of special vertical orbit bumps. The bumps can be used to minimize the effects of radiative depolarization…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
This paper develops the use of wavelets as a basis set for the solution of physical problems exhibiting behavior over wide-ranges in length scale. In a simple diagrammatic language, this article reviews both the mathematical underpinnings…
When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to…
The Lagrange-mesh method is an approximate variational approach having the form of a mesh calculation because of the use of a Gauss quadrature. Although this method provides accurate results in many problems with small number of mesh…
We concentrate on several relatively new aspects of the study of fast electron scattering by atoms and atom-like objects, namely endohedral atoms and fullerenes. We show that the corresponding cross sections, being expressed via so-called…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
We present an analysis of atomic diffraction due to the interaction of an atomic beam with a pair of Gaussian light pulses. We derive a simple analytical expression for the populations in different diffraction orders. The validity of the…