Related papers: Numerical solution of the time-independent Dirac e…
We present a precise fully relativistic numerical solution of the two-center Coulomb problem. The special case of unit nuclear charges is relevant for the accurate description of the ${\rm H}_2^+$ molecular ion and its isotopologues,…
A Galerkin method is developed to solve the time-dependent Dirac equation in prolate spheroidal coordinates for an electron-molecular two-center system. The initial state is evaluated from a variational principle using a kinetic/atomic…
The Dirac-Coulomb equation for helium-like ions is solved using the iterative self-consistent field method, with Slater-type spinor orbitals as the basis. These orbitals inherently satisfy the kinetic-balance condition due to their coupling…
A new approach to finite basis sets for the Dirac equation is developed. It solves the problem of spurious states and, as a result, improves the convergence properties of basis set calculations. The efficiency of the method is demonstrated…
This paper presents a new approach and methodology to solve the second order one dimensional hyperbolic telegraph equation with Dirichlet and Neumann boundary conditions using the cubic trigonometric B-spline collocation method. The usual…
In this paper, we investigate the numerical solutions of the cubic nonlinear Schrodinger equation via the exponential B-spline collocation method. Crank-Nicolson formulas are used for time discretization of the target equation. A…
A non-perturbative approach to the solution of the time-dependent, two-center Dirac equation is presented with a special emphasis on the proper treatment of the potential of the nuclei. In order to account for the full multipole expansion…
The B-spline Galerkin method is investigated for the simple eigenvalue problem, $y^{\prime\prime} = -\lambda^2 y$. Special attention is give to boundary conditions. From this analysis, we propose a stable method for the Dirac equation and…
One more mode developed to get eigen energies and states for the one-electron Dirac's equation with spherically symmetric bound potential. For the particular case of the Coulomb potential it was shown that the method is free of so called…
To solve the Dirac equation with the finite difference method, one has to face up to the spurious-state problem due to the fermion doubling problem when using the conventional central difference formula to calculate the first-order…
We propose an improvement of the basis for the solution of the stationary two-centre Dirac equation in Cassini coordinates using the finite-basis-set method presented in Ref. [1]. For the calculations in Ref. [1], we constructed the basis…
The validation and parallel implementation of a numerical method for the solution of the time-dependent Dirac equation is presented. This numerical method is based on a split operator scheme where the space-time dependence is computed in…
The Dirac equation for H$_2^+$ is solved numerically by expansion in a basis set of two-center exponential functions, using different kinetic balance schemes. Very high precision (27-32 digits) is achieved, either with the dual kinetic…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
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…
A new method for solving the time-dependent two-center Dirac equation is developed. The approach is based on the using of the finite basis of cubic Hermite splines on a three-dimensional lattice in the coordinate space. The relativistic…
We obtain exact solution of the Dirac equation for a charged particle with position-dependent mass in the Coulomb field. The effective mass of the spinor has a relativistic component which is proportional to the square of the Compton…
We analyze rigorously error estimates and compare numerically spatial/temporal resolution of various numerical methods for the discretization of the Dirac equation in the nonrelativistic limit regime, involving a small dimensionless…
Using an approximation scheme to deal with the centrifugal (pseudo-centrifugal) term, we solve the Dirac equation with the screened Coulomb (Yukawa) potential for any arbitrary spin-orbit quantum number {\kappa}. Based on the spin and…
We consider a non-polynomial cubic spline to develop the classes of methods for the numerical solution of singularly perturbed two-point boundary value problems. The proposed methods are second and fourth order accurate and applicable to…