Related papers: Electronic structure calculations with interpolati…
For arbitrary values n and l quantum numbers, we present the solutions of the 3-dimensional Schrodinger wave equation with the pseudoharmonic potential via SU(1,1) Spectrum Generating Algebra (SGA) approach. The explicit bound state…
Quantum mechanical scalar particle with polarizability is considered in the presence of the Coulomb field. Separation of variables is performed with the use of Wigner $D$-functions, the radial system of 15 equations is reduced to a single…
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…
Analytic and approximate solutions for the energy eigenvalues generated by the hyperbolic potentials $V_m(x)=-U_0\sinh^{2m}(x/d)/\cosh^{2m+2}(x/d),\,m=0,1,2,\dots$ are constructed. A byproduct of this work is the construction of polynomial…
The N=2 supersymmetric extension of the Schr\"odinger-Hamiltonian with 1/r-potential in d dimension is constructed. The system admits a supersymmetrized Laplace-Runge-Lenz vector which extends the rotational SO(d) symmetry to a hidden…
A Hubbard-like model with SU(4) symmetry for electrons with two-fold orbital degeneracy is studied extensively. Exact solution in one dimension is derived by means of Bethe ansatz, where the sites are supposed to be occupied by at most two…
The internal disorder of a D-dimensional hydrogenic system, which is strongly associated to the non-uniformity of the quantum-mechanical density of its physical states, is investigated by means of the shape complexity in the two reciprocal…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
We present a detailed derivation of the continuity, Euler, and energy balance equations from many particle Schrodinger equation. Interparticle interaction is explicitly considered as the Coulomb interaction. We show the QHD equations in a…
In the present work we study numerical solution of the radial Dirac equation in a specific case - ab-initio pseudopotential generating process - which is needed within the electronic structure calculations using a Density Functional Theory…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
We compute the radiative ro-vibrational emission spectrum of H2 involving quasibound states via a simple numerical method of resolution of the Schr\"odinger equation by introducing a modifed effective molecular potential. The comparison of…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach…
We obtain eigenvalues and eigenfunctions of the Schr\"{o}dinger equation with a hyperbolic double-well potential. We consider exact polynomial solutions for some particular values of the potential-strength parameter and also numerical…
In this study, we have performed a detailed investigation of the electronic properties of a core/shell/well/shell multi-layered spherical quantum dot, such as energy eigenvalues, wave functions, electron probability distribution and binding…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…