Related papers: Numerical solution of the radial Dirac equation in…
The Schr\"{o}dinger equation in $D$-dimensions for the Manning-Rosen potential with the centrifugal term is solved approximately to obtain bound states eigensolutions (eigenvalues and eigenfunctions). The Nikiforov-Uvarov(NU) method is used…
We show that the Dirac factorization method can be successfully employed to treat problems involving operators raised to a fractional power. The technique we adopt is based on an extension of the Pauli matrices and the properties of the…
In this paper, a quantum dot mathematical model based on a two-dimensional Schr\"odinger equation assuming the 1/r inter-electronic potential is revisited. Generally, it is argued that the solutions of this model obtained by solving a…
The electronic structure of an atom with Z <= 137 can be described by the Dirac equation with the Coulomb field of a point charge Ze. It was believed that the Dirac equation with Z > 137 is inconsistent and physically meaningless because…
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…
We propose a method for solving boundary value and eigenvalue problems for the elliptic operator D=divpgrad+q in the plane using pseudoanalytic function theory and in particular pseudoanalytic formal powers. Under certain conditions on the…
An effective approach for solving the three-dimensional Dirac equation for spherically symmetric local interactions, which we have introduced recently, is reviewed and consolidated. The merit of the approach is in producing Schrodinger-like…
We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…
The two-body Dirac equation with general local potential is reduced to the pair of ordinary second-order differential equations for radial components of a wave function. The class of linear + Coulomb potentials with complicated spin-angular…
We derive the node structure of the radial functions which are solutions of the Dirac equation with scalar $S$ and vector $V$ confining central potentials, in the conditions of exact spin or pseudospin symmetry, i.e., when one has $V=\pm…
The solutions, in terms of orthogonal polynomials, of Dirac equation with analytically solvable potentials are investigated within a novel formalism by transforming the relativistic equation into a Schrodinger like one. Earlier results are…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
In recent years, an extensive survey on various wave equations of relativistic quantum mechanics with different types of potential interactions has been a line of great interest. In this regime, special attention has been given to the Dirac…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
The high-precision solution of the radial Dirac equation is fundamental to relativistic quantum chemistry, essential for reliable pseudopotential generation and all-electron electronic structure methods. However, standard basis-set…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
Solutions of the Dirac equation with spin and pseudospin symmetry for the scalar and vector trigonometric scarf potential in $D$-dimensions within the framework of an approximation scheme to the centrifugal barrier are obtained. The energy…
We study a relativistic charged Dirac particle moving in a rotating magnetic field. By using a time-dependent unitary transformation, the Dirac equation with the time-dependent Hamiltonian can be reduced to a Dirac-like equation with a…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…