Related papers: Unified Analytic Electron Interaction Integrals Ov…
We present a general scheme for finding the exact eigenstates of two electrons, with on-site repulsive potentials U_i, on I impurities in a macroscopic crystal. The model describes impurities in doped semiconductors and artificial molecules…
A simple analytical expression, which closely approximates the Coulomb potential between two uniformly charged spheres, is presented. This expression can be used in the optical potential semiclassical analyses which require that the…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Analytical expressions are derived for classical trajectories in repulsive Coulomb plus multi-step attractive potentials. Thereafter the closed form expressions are obtained for classical deflection functions. The expressions are expected…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
We present a new method to solve the nuclear density functional theory (DFT) equations using a two-center harmonic oscillator for Skyrme-like functionals, incorporating pairing and Coulomb interactions. The goal is to efficiently determine…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
We study the ground-state properties of a system of dimers. Each dimer consists in a pair of equivalent charges at a fixed distance, immersed in a neutralizing homogeneous background. All charges interact pairwisely by Coulomb potential.…
The closed system of equations for a determination of parameters distribution function for random interaction fields was calculated analytically. The estimations of critical concentrations for phase transitions in diluted crystal magnets…
A theoretical study of [001] "double exchange" superlattices is presented. The superlattice is defined in terms of an $AB$O$_3$ perovskite crystal. Itinerant electrons hop among the B sites according to a nearest-neighbor tight binding…
In the present paper, we develop a semiclassical quasi-static model accounting for molecular double ionization in an intense laser pulse. With this model, we achieve insight into the dynamics of two highly-correlated valence electrons under…
We analytically examine the pair interaction for parallel, discrete helices of charge. Symmetry arguments allow for the energy to be decomposed into a sum of terms, each of which has an intuitive geometric interpretation. Truncated Fourier…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
Low-lying energy levels of two interacting electrons confined in a two-dimensional parabolic quantum dot in the presence of an external magnetic field have been revised within the frame of a novel model. The present formalism, which gives…
Euler angles determining rotations of a system as a whole are conveniently separated in three-particle basis functions. Analytic integration of matrix elements over Euler angles is done in a general form. Results for the Euler angle…
Exact analytic expression is derived for the matrix elements of the Coulomb interaction in two dimensions in the form of a closed finite sum expression. The orthonormal complete set of eigenfunctions of the harmonic oscillator is used as…
We present exact analytical solutions for charge transfer reactions between two arbitrarily charged hard dielectric spheres. These solutions, and the corresponding exact ones for sphere-sphere interaction energies, include sums that…
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…
We extend the tight distance-dependent estimator proposed by Hollman et al. [J. Chem. Phys. 142, 154106 (2015)] for the three-center Coulomb integrals over Gaussian atomic orbitals to handle the two-center case. We also propose minor…
The Dirac-Coulomb equation for helium-like ions is solved using the iterative self-consistent field method, with Slater-type spinor orbitals as the basis. These orbitals inherently satisfy the kinetic-balance condition due to their coupling…