Related papers: Numerical solution of the radial Dirac equation in…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are…
In this work, aiming to solve numerically the Schr\"odinger equation with a Dirac delta function potential, we use the Numerov method to solve the time independent 1D-Schr\"odinger equation with potentials of the form V(x) + deltap(x),…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…
Covergent eigensolutions of the Dirac Equation for a relativistic electron in an external Coulomb potential are obtained using the Lanczos Algorithm. A tri-diagonal matrix representation of the Dirac Hamiltonian operator is constructed…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
We present analytically the exact energy bound-states solutions of the Schrodinger equation in $D$-dimensions for a pseudoharmonic potential plus ring-shaped potential of the form $V(r,\theta)=D_{e}(\frac{r}{% r_{e}}-\frac{r_{e}}{r})…
Advantageous numerical methods for solving the Dirac equations are derived. They are based on different stochastic optimization techniques, namely the Genetic algorithms, the Particle Swarm Optimization and the Simulated Annealing method,…
A challenging difficulty in solving the radial Dirac eigenvalue problem numerically is the presence of spurious (unphysical) eigenvalues among the correct ones that are neither related to mathematical interpretations nor to physical…
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…
We present exact solutions of the Dirac equation in static curved space-time using two distinct algebraic approaches. The first method employs $su(1,1)$ algebra operators together with the tilting transformation, enabling the derivation of…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
The Dirac equation is solved using three-dimensional Finite Difference-Time Domain (FDTD) method. $Zitterbewegung$ and the dynamics of a well-localized electron are used as examples of FDTD application to the case of free electrons.
Based upon elements of the modern Pseudoanalytic Function Theory, we analyse a new method for numerically approaching the solution of the Dirichlet boundary value problem, corresponding to the two-dimensional Electrical Impedance Equation.…
Dirac equation is solved for some exponential potentials, hypergeometric-type potential, generalized Morse potential and Poschl-Teller potential with any spin-orbit quantum number $\kappa$ in the case of spin and pseudospin symmetry,…
We introduce a Dirac equation which reproduces the usual radial sextic oscillator potential in the non-relativistic limit. We determine its energy spectrum in the presence of the magnetic field. It is shown that the equation is solved in…
In this paper we use different techniques from the fractional and pseudo-operators calculus to solve partial differential equations involving operators with non integer exponents. We apply the method to equations resembling generalizations…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
We consider the radial Schr\" odinger equation with the pseudo-Gaussian potential. By making an ansatz to the solution of the eigenvalue equation for the associate Hamiltonian, we arrive at the general exact eigenfunction. The values of…
The Dirac equation plays an essential role in the relativistic quantum systems, which is reduced to a form similar to Schrodinger equation when a certain potential's type is selected as the Cornell potential. By choosing the generalized…