Related papers: Numerical solution of the radial Dirac equation in…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
The following document presents a possible solution and a brief stability analysis for a nonlinear system, which is obtained by studying the possibility of building a hybrid solar receiver; It is necessary to mention that the solution of…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…
A method for approximate solution of initial value and spectral problems for one dimensional Dirac equation based on an analytic approximation of the transmutation operator is presented. In fact the problem of numerical approximation of…
One propose a relativistic version of the transfer matrix method for an electron moving through a given number of rectangular barriers of arbitrary shape. It is shown that starting with the Dirac equation depending on the effective mass and…
We obtain accurate eigenvalues of the one-dimensional Schr\"odinger equation with a Hamiltonian of the form $H_{g}=H+g\delta (x)$, where $\delta (x)$ is the Dirac delta function. We show that the well known Rayleigh-Ritz variational method…
Pseudospectral numerical schemes for solving the Dirac equation in general static curved space are derived using a pseudodifferential representation of the Dirac equation along with a simple Fourier-basis technique. Owing to the presence of…
We consider a single particle which is bound by a central potential and obeys the Dirac equation in d dimensions. We first apply the asymptotic iteration method to recover the known exact solutions for the pure Coulomb case. For a…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
The approximate analytical solutions of the Dirac equations with the reflectionless-type and Rosen-Morse potentials including the spin-orbit centrifugal (pseudo-centrifugal) term are obtained. Under the conditions of spin and pseudospin…
Dirac-Coulomb type differential equation and its solution relativistic exponential-type spinor orbitals are introduced. They provide a revised form for operator invariants, namely Dirac invariants, simplifying the treatment of the angular…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
We present and numerically solve a modified form of the equation of motion for a charged particle under the influence of an external force, taking into account the radiation reaction. This covariant equation is integrodifferential, as…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
By employing an exponential-type approximation scheme to replace the centrifugal term, we have approximately solved the Dirac equation for spin- particle subject to the complex -symmetric scalar and vector P\"oschl-Teller (PT) potentials…
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…
The Dirac-Siddharth Equation has been constructed from the Siddharth hamiltonian by quantization of the energy and momentum in Pauli algebra. We have solved this equation by using tensor product of matrices.
Exact solutions of the Dirac equation, a system of four partial differential equations, are rare. The vast majority of them are for highly symmetric stationary systems. Moreover, only a handful of solutions for time dependent dynamics…