Related papers: Numerical solution of the radial Dirac equation in…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
For studying the group theoretical classification of the solutions of the density functional theory in relativistic framework, we propose quantum electrodynamical density-matrix functional theory (QED-DMFT). QED-DMFT gives the energy as a…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
The Dirac equation with both scalar and vector couplings describing the dynamics of a two-dimensional Dirac oscillator in the cosmic string spacetime is considered. We derive the Dirac-Pauli equation and solve it in the limit of the spin…
Unlike the situation for the 1d Dirac delta derivative Schrodinger pseudo potential (SPP) and the 2d Dirac delta SPP, where the indeterminacy originates from a lack of scale in the first and both a lack of scale as well as the wave function…
It is shown that, for spherically symmetric static backgrounds, a simple reduced Dirac equation can be obtained by using the Cartesian tetrad gauge in Cartesian holonomic coordinates. This equation is manifestly covariant under rotations so…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We solve the single particle Dirac bound state equation with a particular confining potential and comment its significance from the point of view of the quantum field theory. We show that the solutions describe a complex physical system…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
We take the viewpoint that the physically acceptable solutions of the Lorentz--Dirac equation for radiation back-reaction are actually determined by a second order equation of motion, the self-force being given as a function of spacetime…
We solve globally a radial cubic Dirac equation perturbed with a small potential, with data of small critical norm $H^{1}$. The main tool are new endpoint estimates of the perturbed Dirac flow for a class of radial-type initial data.
The aim of this paper is to solve numerically, using the meshless method via radial basis functions, time-space-fractional partial differential equations of type Black-Scholes. The time-fractional partial differential equation appears in…
We present analytically the exact energy bound-states solutions of the Schrodinger equation in D-dimensions for an alternative (often used) pseudo-Coulomb potential-plus- ring-shaped potential of the form $V(r)=-%…
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…
Two forms of relativistic density functional are derived from Dirac equation. Based on their structure analysis model of split electron is proposed. In this model electric charge and mass of electron behave like two point-like particles. It…
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…
Problems of the numerical solution of the Cauchy problem for a first-order differential-operator equation are discussed. A fundamental feature of the problem under study is that the equation includes a fractional power of the self-adjoint…
In this paper, we present a general method to solve non-hermetic potentials with PT symmetry using the definition of two $\eta$-pseudo-hermetic and first-order operators. This generator applies to the Dirac equation which consists of two…
We present exact analytical solutions of the Dirac equation in $(1+1)$-dimensions for the generalized Kratzer potential by taking the pseudoscalar interaction term as an attractive Coulomb potential. We study the problem for a particular…
We introduce a basis set consisting of three-dimensional Deslauriers--Dubuc wavelets and solve numerically the Schr\"odinger equations of H and He atoms and molecules $\mathrm{H}_2$, $\mathrm{H}_2^+$, and $\mathrm{LiH}$ with HF and DFT…