相关论文: The spherical-harmonics representation for the int…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
For the prototypical diatomic-molecule - diatomic molecule interactions H2-HX and H2-X2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics…
Spherical harmonics (SH) have been extensively used as a basis for analyzing the morphology of particles in granular mechanics. The use of SH is facilitated by mapping the particle coordinates onto a unit sphere, in practice often a…
The transport of charged particles or photons in a scattering medium can be modelled with a Boltzmann equation. The mathematical treatment for scattering in such scenarios is often simplified if evaluated in a frame where the scattering…
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…
Linear operations on coefficients in the spherical harmonics (SH) transform domain that again yield SH-domain coefficients are an important toolset in many disciplines of research and engineering. They comprise rotations, spatially…
The spherical-box approach is extended to calculate the resonance parameters and the real part of the wave function for single particle resonances in a potential containing the long-range Coulomb interaction. A model potential is taken to…
A set of equations is derived from the Boltzmann kinetic equation describing charge transport in semiconductors. The unknowns of these equations depend on the space-time coordinates and the electron energy. The non-parabolic and parabolic…
This paper considers the 3D spatial fading correlation (SFC) resulting from an angle-of-arrival (AoA) distribution that can be modelled by a mixture of Fisher-Bingham distributions on the sphere. By deriving a closed-form expression for the…
Recent microscopy imaging techniques allow to precisely analyze cell morphology in 3D image data. To process the vast amount of image data generated by current digitized imaging techniques, automated approaches are demanded more than ever.…
A method is described by which a function defined on a cubic grid (as from a finite difference solution of a partial differential equation) can be resolved into spherical harmonic components at some fixed radius. This has applications to…
Using the technique of tridiagonal representation approach; for the first time, we extend this method to study quantum systems with literally perturbed Hamiltonians. Specifically, we consider a quantum system in a 3D spherical oscillator…
We derive new relationships expressing solid spherical harmonics as series of toroidal harmonics and vice versa. The expansions include regular and irregular spherical harmonics, ring and axial toroidal harmonics of even and odd parity…
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…
We develop an efficient numerical method for calculating the image stress field induced by spherical voids in materials. The method is applied to dislocation-void interactions in dislocation dynamics simulations. We obtain a complete set of…
An ion and a polar molecule interact by an anisotropic ion-dipole potential scaling as $- \alpha \cos (\theta)/r^2$ at large distances. Due to its long-range character, it modifies the properties of angular wave functions, which are no…
This paper is concerned with efficient representations and approximations of the solution to the scattering problem by a system of strongly coupled plasmonic particles. Three schemes are developed: the first is the resonant expansion which…
The article discusses the correctness of the assumption about the similarity of molecular continuum electron functions with wave functions in electron-atom scattering. The elastic scattering of slow particles by pair of non-overlapping…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
We present in this paper a spectrally accurate numerical method for computing the spherical/vector spherical harmonic expansion of a function/vector field with given (elemental) nodal values on a spherical surface. Built upon suitable…