相关论文: Solution of the two-center Dirac equation with 20 …
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
The authors in their previous papers obtained compact, arbitrarily accurate expressions for two-center one- and two-electron relativistic molecular integrals expressed over Slater-type orbitals. In this present study, the accuracy limits of…
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…
It usually writes the boundary condition of the wave equation in the Coulomb field as a rough form without considering the size of the atomic nucleus. The rough expression brings on that the solutions of the Klein-Gordon equation and the…
The "catastrophe" in solving the Dirac equation for an electron in the field of a point electric charge, which emerges for the charge numbers Z > 137, is removed in this work by effective accounting of finite dimensions of nuclei. For this…
The Dirac equation for an electron in two spatial dimensions in the Coulomb and homogeneous magnetic fields is discussed. For weak magnetic fields, the approximate energy values are obtained by semiclassical method. In the case with strong…
We present a novel form of relativistic quantum mechanics and demonstrate how to solve it using a recently derived unitary perturbation theory, within partial wave analysis. The theory is tested on a relativistic problem, with two spinless,…
It is shown that there exist several ways to treat the quantum-mechanical Coulomb problem for a Dirac particle in flat Minkowski space with the help of the Heun differential equation, Fuchs's equation with four singular points. When…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
The simplest, algebraic quantum-electrodynamical corrections, due to the double-negative energy subspace and instantaneous interactions, are computed to the no-pair energy of two-spin-1/2-fermion systems. Numerical results are reported for…
A practical method to solve cut-off Coulomb problems of two-cluster systems in the momentum space is given. When a sharply cut-off Coulomb force with a cut-off radius $\rho$ is introduced at the level of constituent particles, two-cluster…
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…
The two-body Dirac equation with general local potential is reduced to the pair of ordinary second-order differential equations for radial components of a wave function. The class of linear + Coulomb potentials with complicated spin-angular…
Just after the Dirac equation was established, a number of physicists tried to comment on and solve the spectral problem for the Dirac Hamiltonian with the Coulomb field of arbitrarily large charge $Z$, especially with $Z$ that is more than…
We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare gas atoms, He-like…
A computational method is proposed to calculate bound and resonant states by solving the Klein-Gordon and Dirac equations for real and complex energies, respectively. The method is an extension of a non-relativistic one, where the potential…
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
The Dirac-Coulomb equation with positive-energy projection is solved using explicitly correlated Gaussian functions. The algorithm and computational procedure aims for a parts-per-billion convergence of the energy to provide a starting…
A relativistic version of the effective charge model for computation of observable characteristics of multi-electron atoms and ions is developed. A complete and orthogonal Dirac hydrogen basis set, depending on one parameter -- effective…
The present paper concerns the derivation of phase-integral quantization conditions for the two-centre Coulomb problem under the assumption that the two Coulomb centres are fixed. With this restriction we treat the general two-centre…