Related papers: Basis functions for electronic structure calculati…
In this article, a novel analytical approach is presented for the analysis of electromagnetic (EM) scattering from radially inhomogeneous spherical structures (RISSs) based on the duality principle. According to the spherical symmetry,…
On-going or soon to come cosmological large-scale structure surveys such as DESI, SPHEREx, Euclid, or the High-Latitude Spectroscopic Survey of the Nancy Grace Roman Space Telescope promise unprecedented measurement of the clustering of…
We demonstrate a fast spin-s spherical harmonic transform algorithm, which is flexible and exact for band-limited functions. In contrast to previous work, where spin transforms are computed independently, our algorithm permits the…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
The magnetization for electrons on a two-dimensional sphere, under a spherically symmetrical normal magnetic field has been studied in the large field limit. This allows us to use an Euclidean approximation for low energies electron states…
A basis set of generalized nonspherical Gaussian functions (GGTOs) is presented and discussed. As a first example we report on Born-Oppenheimer energies of the hydrogen molecule. Although accurate results have been obtained, we conclude…
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…
Euler-Lagrange equations and variational integrators are developed for Lagrangian mechanical systems evolving on a product of two-spheres. The geometric structure of a product of two-spheres is carefully considered in order to obtain global…
Solutions to the stochastic wave equation on the unit sphere are approximated by spectral methods. Strong, weak, and almost sure convergence rates for the proposed numerical schemes are provided and shown to depend only on the smoothness of…
By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e.~the…
Wichmann-Kroll corrections are calculated in both hydrogen-like electronic ions and muonic systems ($Z = \{36$--$92\}$) using two independent methods. The Gaussian finite basis set approach, enhanced with dual basis construction, analytical…
This paper introduces a structural equation formulation that gives rise to a new family of quasi-periodic Gaussian processes, useful to process a broad class of natural and physiological signals. The proposed formulation simplifies…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
We develop a systematic approach to deriving addition theorems for, and some other bilocal sums of, spin spherical harmonics. In this first part we establish some necessary technical results. We discuss the factorization of orbital and spin…
This paper presents recent results obtained by the authors (partly in collaboration with A. Dabrowska) concerning expansions of zonal functions on Euclidean spheres into spherical harmonics and some applications of such expansions for…
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,…
In this work, the transition matrix elements for inelastic electron--electron scattering are investigated. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Multicentric integrals that involve a continuum state cannot be evaluated with the usual quantum chemistry tools and require a special treatment. We consider an initial molecular bound state described by multicenter spherical or cartesian…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…