Related papers: Electronic structure calculations with interpolati…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method. To be specific, precise energy eigenvalues of bound…
The quantum description of a particle moving in a deformed potential is investigated. A pseudostate (PS) basis is used to represent the states of the composite system. This PS basis is obtained by diagonalizing the system Hamiltonian in a…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…
Optical properties of materials related to light absorption and scattering are explained by the excitation of electrons. The Bethe-Salpeter equation is the state-of-the-art approach to describe these processes from first principles (ab…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…
We explore the quantum Coulomb problem for two-body bound states, in $D=3$ and $D=3-2\epsilon$ dimensions, in detail, and give an extensive list of expectation values that arise in the evaluation of QED corrections to bound state energies.…
We propose an analytical approach for computing the eigenspectrum and corresponding eigenstates of a hyperbolic double well potential of arbitrary height or width, which goes beyond the usual techniques applied to quasi-exactly solvable…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…
We reexamine and extend a group of solutions in series of Bessel functions for a limiting case of the confluent Heun equation and, then, apply such solutions to the one-dimensional Schr\"odinger equation with an inverted quasi-exactly…
Approximate bound state solutions of the Dirac equation with -deformed Woods-Saxon plus a new generalized ring-shaped potential are obtained for any arbitrary L-state. The energy eigenvalue equation and corresponding two-component wave…
We present a simple interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain the $D=3$ ground-state energies of atoms and molecules. For atoms, these limits are linked by first-order perturbation terms of…
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and…
In this work, we present analytical solutions of Schr\"odinger equation for Coulomb potential in presence of a Dunkl reflection operator. Expressions are offered for eigenvalues, eigenfunctions and radial densities for H-isoelectronic…
An exact calculation of the local electric field ${\bf E}({\bf r})$ is described for the case of a time dependent point electric dipole ${\bf p}e^{-i\omega t}$ in the top layer of an $\epsilon_2$, $\epsilon_1$, $\epsilon_2$ three parallel…
In this work, we used a tool of conventional Nikiforov-Uvarov method to determine bound state solution of Schrodinger equation with quantum interaction potential called Hulthen-Yukawa inversely quadratic potential (HYIQP). We obtained the…
We present a comprehensive investigation of electron capture (EC) ratios spanning a broad range of atomic numbers. The study employs a self-consistent computational method that incorporates electron screening, electron correlations, overlap…
We study the numerical solution of the non-relativistic Schr\"{o}dinger equation for two-electron atoms in ground and excited S-states using pseudospectral (PS) methods of calculation. The calculation achieves convergence rates for the…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…