Related papers: Spherical-harmonic-analysis-based optimization of …
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
This paper shows that the plane wave expansion can be a useful tool in obtaining analytical solutions to infinite integrals over spherical Bessel functions and the derivation of identites for these functions. The integrals are often used in…
The study of spherical harmonics in superspace, introduced in [J. Phys. A: Math. Theor. 40 (2007) 7193-7212], is further elaborated. A detailed description of spherical harmonics of degree k is given in terms of bosonic and fermionic…
An explicit second-order numerical method to integrate the isokinetic equations of motion is derived by fitting circular arcs through every three consecutive points of the discretized trajectory, so that the tangent and the curvature…
We consider a novel approach to the nuclear shell model. The one-dimensional harmonic oscillator in a box is used to introduce the concept of an oblique-basis shell-model theory. By implementing the Lanczos method for diagonalization of…
Various applications of quantum algebraic techniques in nuclear and molecular physics are briefly reviewed. Emphasis is put in the study of the symmetries of the anisotropic quantum harmonic oscillator with rational ratios of frequencies,…
The integrating sphere (IS) is an indispensable tool for measuring transmission and scattering of materials and their colorimetry, as well as other photometric tasks. The accuracy of its data depends critically on port sizes used for…
Galaxy-galaxy weak lensing provides a powerful means of measuring the average matter distribution around lens galaxies -- i.e., the galaxy bias relation. Properly accounting for the spin-2 nature of weak lensing distortions, we develop a…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
We study equal weight numerical integration, or Quasi Monte Carlo (QMC) rules, for functions in a Sobolev space $H^s(S^d)$ with smoothness parameter $s>d/2$ defined over the unit sphere $S^d$ in $R^{d+1}$. Focusing on $N$-point sets that…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We study numerical integration on the unit sphere $\mathbb{S}^2 \subset \mathbb{R}^3$ using equal weight quadrature rules, where the weights are such that constant functions are integrated exactly. The quadrature points are constructed by…
This paper investigates the numerical approximation of integrals for functions in fractional Gaussian Sobolev spaces $W^s_{p}(\mathbb{R}^d,\gamma)$ with dominating mixed smoothness defined via kernel related to the fractional…
The Particle-in-Cell (PIC) simulation has been a widely used method for studying plasma physics. However, fully three-dimensional PIC simulations always require huge computational resources. For problems with near azimuthal symmetry, recent…
Second-order self-force calculations will be critical for modelling extreme-mass-ratio inspirals, and they are now known to have high accuracy even for binaries with mass ratios $\sim 1:10$. Many of the challenges facing these calculations…
This paper presents a quantum algorithm for efficiently computing partial sums and specific weighted partial sums of quantum state amplitudes. Computation of partial sums has important applications, including numerical integration,…