Related papers: Program to calculate coefficients of transformatio…
At present, the task of searching for compounds with a high superconducting transition temperature is a very relevant scientific direction. Usually, the calculation of is carried out by numerically solving the system of Eliashberg…
Associated Legendre polynomials and spherical harmonics are central to calculations in many fields of science and mathematics - not only chemistry but computer graphics, magnetic, seismology and geodesy. There are a number of algorithms for…
Algorithms for the fast and exact computation of Wigner matrices are described and their application to a fast and massively parallel 4pi convolution code between a beam and a sky is also presented.
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
We present a mathematically rigorous method suitable for solving three-body bound state and scattering problems when the inter-particle interaction is of a hard-core nature. The proposed method is a variant of the Boundary Condition Model…
Vector spherical harmonics on the unit sphere of $\mathbb{R}^3$ have broad applications in geophysics, quantum mechanics and astrophysics. In the representation of a tangent vector field, one needs to evaluate the expansion and the Fourier…
This paper describes a method of calculating the transforms, currently obtained via Fourier and reverse Fourier transforms. The method allows calculating efficiently the transforms of a signal having an arbitrary dimension of the digital…
Many real life problems can be reduced to the solution of a complex exponentials approximation problem which is usually ill posed. Recently a new transform for solving this problem, formulated as a specific moments problem in the plane, has…
The high-performance scalable parallel algorithm for rigorous calculation of partition function of lattice systems with finite number Ising spins was developed. The parallel calculations run by C++ code with using of Message Passing…
The phase estimation algorithm is a powerful quantum algorithm with applications in cryptography, number theory, and simulation of quantum systems. We use this algorithm to simulate the time evolution of a system of two spin-1/2 particles…
The use of trigonometric polynomials as Lagrange multipliers in the harmonic mortar method enables an efficient and elegant treatment of relative motion in the stator-rotor coupling of electric machine simulation. Explicit formulas for the…
SOFTSUSY is a program which accurately calculates the spectrum of superparticles in the CP-conserving Minimal Supersymmetric Standard Model (MSSM), with a full flavour mixing structure. The program solves the renormalisation group equations…
The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wavefunctions that are relevant in the behavior of the system under study. Hamiltonian symmetries are an important…
A method for deriving superintegrable Hamiltonians with a spin orbital interaction is presented. The method is applied to obtain a new superintegrable system in Euclidean space $\mathbb{E}_3$ with the following properties. It describes a…
Light sources based on high-harmonic generation (HHG) underpin ultrafast spectroscopy experiments across a large range of photon energies, spanning from the extreme-ultraviolet to the soft x-ray. To this day their design, implementation and…
We present a numerical method to evaluate partition functions and associated correlation functions of inhomogeneous 2--D classical spin systems and 1--D quantum spin systems. The method is scalable and has a controlled error. We illustrate…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
We introduce constellation ensembles, in which charged particles on a line (or circle) are linked with charged particles on parallel lines (or concentric circles). We present formulas for the partition functions of these ensembles in terms…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
We study effective three-particle interactions between valence electrons, which are induced by the core polarization. Such interactions are enhanced when valence orbitals have strong overlap with the outermost core shell, in particular for…