Related papers: Numerical solution of the radial Dirac equation in…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…
The polynomial solution of the Schrodinger equation for the Pseudoharmonic potential is found for any arbitrary angular momentum $l$. The exact bound-state energy eigenvalues and the corresponding eigen functions are analytically…
We present a general approach to solve the (1+1) and (2+1)-dimensional Dirac equation in the presence of static scalar, pseudoscalar and gauge potentials, for the case in which the potentials have the same functional form and thus the…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
The spectrum of r-1 and r-2 type potentials of diatomic molecules in radial Schrodinger equation are calculated by using the formalism of asymptotic iteration method. The alternative method is used to solve eigenvalues and eigenfunctions of…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
The usual method of solving the free particle Dirac equation results in the so called continuum energy solutions. Here, we take a different approach and find a set of solutions with quantized energies which are proportional to the total…
In this work we will treat the spurious eigenvalues obstacle that appears in the computation of the radial Dirac eigenvalue problem using numerical methods. The treatment of the spurious solution is based on applying Petrov-Galerkin finite…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
In the present article we present exact solutions of the Dirac equation for electric neutral particles with anomalous electric and magnetic moments. Using the algebraic method of separation of variables, the Dirac equation is separated in…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
The Dirac equation is generalized to $D+1$ space-time.The conserved angular momentum operators and their quantum numbers are discussed. The eigenfunctions of the total angular momenta are calculated for both odd $D$ and even $D$ cases. The…
The main concepts of the recently developed approach to singular problems of quantum mechanics are extended to the Dirac particle in the Coulomb field of a point-like nucleus with its charge Z>137. The reflection and transmission…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
We derive the Dirac equation for a particle in the background of the Newman-Unti-Tamburino (NUT) spacetime by applying the tetrad formalism, and separate the angular and radial parts. We get the system of two differential equations for…
We present the exact solution of the 1D Dirac equation for the inverse-square-root potential $1/\sqrt{x}$ for several configurations of vector, pseudo-scalar and scalar fields. Each fundamental solution of the problem can be written as an…
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…
In this paper we obtain the existence of a radial solution for some elliptic nonlocal problem with constraints. The problem arises from some reaction-diffusion equation modelling among others system of self-gravitating particles when one…
We consider the three-dimensional Dirac equation in spherical coordinates with coupling to static electromagnetic potential. The space components of the potential have angular (non-central) dependence such that the Dirac equation is…
A relativistic extension of our pseudo-shifted $\ell$-expansion technique is presented to solve for the eigenvalues of Dirac and Klein-Gordon equations. Once more we show the numerical usefulness of its results via comparison with available…