Related papers: Numerical solution of the radial Dirac equation in…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
We discuss a novel strategy for computing the eigenvalues and eigenfunctions of the relativistic Dirac operator with a radially symmetric potential. The virtues of this strategy lie on the fact that it avoids completely the phenomenon of…
The energy eigenvalues of a Dirac particle for the hyperbolic-type potential field have been computed approximately. It is obtained a transcendental function of energy, $\mathcal{F}(E)$, by writing in terms of confluent Heun functions. The…
The extended Cornell potential which the harmonic oscillator potential is included in the original Cornell potential. The Dirac equation is solved by reducing the Dirac equation to the form of Schrodinger equation. The Nikiforov-Uvarov…
Discrete mathematics, the study of finite structures, is one of the fastest growing areas in mathematics and optimization. Discrete fractional calculus (DFC) theory that is an important subject of the fractional calculus includes the…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Exact solution of Schrodinger equation for the pseudoharmonic potential is obtained for an arbitrary angular momentum. The energy eigenvalues and corresponding eigenfunctions are calculated by Nikiforov-Uvarov method. Wavefunctions are…
Resonance plays critical roles in the formation of many physical phenomena, and many techniques have been developed for the exploration of resonance. In a recent letter [Phys. Rev. Lett. 117, 062502 (2016)], we proposed a new method for…
The Dirac equation is solved approximately for the Hulthen potential with the pseudospin symmetry for any spin-orbit quantum number $\kappa$ in the position-dependent mass background. Solutions are obtained reducing the Dirac equation into…
We report a systematic analysis of the performance of a widely used set of Dirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. We study each atom in the periodic table from hydrogen (Z=1) to mercury (Z=80), with the…
A novel realization of the classical SU(2) algebra is introduced for the Dirac relativistic hydrogen atom defining a set of operators that, besides, allow the factorization of the problem. An extra phase is needed as a new variable in order…
In this paper, we provide a procedure to solve the eigen solutions of Dirac equation with complicated potential approximately. At first, we solve the eigen solutions of a linear Dirac equation with complete eigen system, which approximately…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Dirac equation for the finite dipole potential is solved by the method of the join of the asymptotics. The formulas for the near continuum state energy term of a relativistic electron-dipole system are obtained analytically. Two cases are…
We propose a simple and efficient method to calculate the electronic self-energy in dynamical mean-field theory (DMFT), addressing a numerical instability often encountered when solving the Dyson equation. Our approach formulates the Dyson…
We show that additional solutions must be ignored (in differences of the Schrodinger and Klein-Gordon equations) in the Dirac equation, where usually passed the second order radial equation, called the reduced equation, instead of a system.…
The solvability of The Dirac equation is studied for the exponential-type potentials with the pseudospin symmetry by using the parametric generalization of the Nikiforov-Uvarov method. The energy eigenvalue equation, and the corresponding…
The Dirac Equation is solved approximately for relativistic generalized Woods-Saxon potential including Coulomb-like tensor potential in exact pseudospin and spin symmetry limits. The bound states energy eigenvalues are found by using…