Related papers: Numerical solution of the radial Dirac equation in…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
We study Dirac equation in Kerr-Taub-NUT spacetime. We use Boyer-Lindquist coordinates and separate the resulting equations into radial and angular parts. We get some exact analytical solutions of the angular equations for some special…
Depending on the behaviour of the complex-valued electromagnetic potential in the neighbourhood of infinity, pseudomodes of one-dimensional Dirac operators corresponding to large pseudoeigenvalues are constructed. This is a first systematic…
We obtain exact solutions of Dirac equation at zero kinetic energy for radial power-law relativistic potentials. It turns out that these are the relativistic extension of a subclass of exact solutions of Schrodinger equation with two-term…
Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number…
We present (exact) solutions of the Dirac equation with equally mixed interactions for a single fermion bounded by the family of fractional power singular potentials. Closed-form expressions as well as numerical values for the energies were…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
Analytical solutions of the Klein-Gordon equation are obtained by reducing the radial part of the wave equation to a standard form of a second order differential equation. Differential equations of this standard form are solvable in terms…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
In this paper, we present numerical procedures to compute solutions of partial differential equations posed on fractals. In particular, we consider the strong form of the equation using standard graph Laplacian matrices and also weak forms…
The importance of the energy spectrum of bound states and their restrictions in quantum mechanics due to the different methods have been used for calculating and determining the limit of them. Comparison of Schrodinger-like equation…
Analytical solutions of the Schrodinger equation are obtained for some diatomic molecular potentials with any angular momentum. The energy eigenvalues and wave functions are calculated exactly. The asymptotic form of the equation is also…
In this article, we present the analytical solution of the radial Schr\"{o}dinger equation for the Hulth\'{e}n potential within the framework of the asymptotic iteration method by using an approximation to the centrifugal potential for any…
We extend the notion of Dirac oscillator in two dimensions, to construct a set of potentials. These potentials becomes exactly and quasi-exactly solvable potentials of non-relativistic quantum mechanics when they are transformed into a…
The dynamics of low energy electrons in general static strained graphene surface is modelled mathematically by the Dirac equation in curved space-time. In Cartesian coordinates, a parametrization of the surface can be straightforwardly…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
In this paper we consider the problem of the occurrence of spurious modes when computing the eigenvalues of Dirac operators, with the motivation to describe relativistic electrons in an atom or a molecule. We present recent mathematical…
An equation containing a fractional power of an elliptic operator of second order is studied for Dirichlet boundary conditions. Finite difference approximations in space are employed. The proposed numerical algorithm is based on solving an…
The one-particle three-dimensional Dirac equation with spherical symmetry is solved for the Hulthen potential. The s-wave relativistic energy spectrum and two-component spinor wavefunctions are obtained analytically. Conforming to the…
We extend the conforming virtual element method to the numerical resolution of eigenvalue problems with potential terms on a polytopal mesh. An important application is that of the Schrodinger equation with a pseudopotential term. This…