Related papers: Spherical-harmonic-analysis-based optimization of …
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
We propose and study a new quasi-interpolation method on spheres featuring the following two-phase construction and analysis. In Phase I, we analyze and characterize a large family of zonal kernels (e.g., the spherical version of Poisson…
In this work the numerical solution of acoustic tomography problem based on the iterative and functional-analytical algorithms is considered. The mathematical properties of these algorithms were previously described in works of R.G.Novikov…
A new integration method drastically improves the efficiency of the dark matter direct detection calculation. In this work I introduce a complete, orthogonal basis of spherical wavelet-harmonic functions, designed for the new vector space…
The asymptotic behavior of the molecular continuum wave function has been analyzed within a model of non-overlapping atomic potentials. It is been shown that the representation of the wave function far from a molecule as a plane wave and…
We construct a pseudospectral method for the solution of time-dependent, non-linear partial differential equations on a three-dimensional spherical shell. The problem we address is the treatment of tensor fields on the sphere. As a test…
We developed a numerical code which evolves the semiclassical Einstein's equation (with the quantum stress-energy contribution added as a source term) for the spherically symmetric metric inside an evaporating semiclassical charged black…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
Spherical radial-basis-based kernel interpolation abounds in image sciences including geophysical image reconstruction, climate trends description and image rendering due to its excellent spatial localization property and perfect…
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can…
A method is presented for the evaluation of integrals on tetrahedra where the integrand has an integrable singularity at one vertex. The approach uses a transformation to spherical polar coordinates which explicitly eliminates the…
We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\"{o}dinger equation as an integral equation relying heavily on convolutions. The solver supports different…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
Confined geometries such as semiconductor quantum dots are promising candidates for fabricating quantum computing devices. When several quantum dots are in proximity, spatial correlation between electrons in the system becomes significant.…
Spherical $t$-designs on $\mathbb{S}^{d}\subset\mathbb{R}^{d+1}$ provide $N$ nodes for an equal weight numerical integration rule which is exact for all spherical polynomials of degree at most $t$. This paper considers the generation of…
The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…
We analyze the creation of spin squeezed atomic ensembles by simultaneous dispersive interactions with several optical frequencies. A judicious choice of optical parameters enables optimization of an interferometric detection scheme that…
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,…
A one-dimensional harmonic oscillator in a box is used to introduce the oblique-basis concept. The method is extended to the nuclear shell model by combining traditional spherical states, which yield a diagonal representation of the usual…