相关论文: Light one-electron quasi-molecular ions within the…
The rigorous two-center approach based on the dual-kinetically balanced finite-basis-set expansion is applied to one-electron, heteronuclear diatomic Bi-Au, U-Pb, and Cf-U quasimolecules. The obtained $1\sigma$ ground-state energies are…
The generalized dual-kinetic-balance approach for axially symmetric systems is employed to solve the two-center Dirac problem. The spectra of one-electron homonuclear quasimolecules are calculated and compared with the previous…
The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V. M. Shabaev et al., Phys. Rev. Lett. 93, 130405 (2004)] is extended to problems with a non-local spherically-symmetric…
Dirac equation for an electron bound by a nucleus in the presence of external axially symmetric field can be solved numerically by using the dual-kinetic-balance conditions imposed on the finite basis set (A-DKB method [Rozenbaum et al,…
Dual kinetic balance (DKB) technique was previously developed to eliminate spurious states in the finite-basis-set-based solution of the Dirac equation in central fields. In the present paper, it is extended to the Dirac equation for…
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…
We present a high-precision solution of Dirac equation by numerically solving the minmax two-center Dirac equation with the finite element method (FEM). The minmax FEM provide a highly accurate benchmark result for systems with light or…
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,…
In the present work, quasi-molecular compounds consisting of one antiproton ($\bar{p}$) and one hydrogen-like ion are investigated: $\mathrm{He}^{+} - \bar{p}$, $\mathrm{Li}^{2+} - \bar{p}$, $\mathrm{C}^{5+} - \bar{p}$, $\mathrm{S}^{15+} -…
The total energies of a large number of diatomic (or two-center) one-electron $A^{+} B^{+} e^{-}$ ions with unit electrical charges are determined numerically to high accuracy. Based on these results we derive some accurate…
A two-dimensional, fully numerical approach to the solution of four-component Dirac-Fock equation using the moderately long Hermitian basis of B-splines is applied to H, H2+ and H2 in a strong magnetic field. The geometric parameters,…
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 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)…
Based on the Dirac approach we have developed the relativistic vision of the WKB method for centrally symmetrical potential with mixed Lorenz structure. We have obtained relativistic wavefunctions of light quark and the new rule of…
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…
Two numerical methods are used to evaluate the relativistic spectrum of the two-centre Coulomb problem (for the $H_{2}^{+}$ and $Th_{2}^{179+}$ diatomic molecules) in the fixed nuclei approximation by solving the single particle…
The Dirac equation for H$_2^+$ is solved numerically using an iterative method proposed by Kutzelnigg [Z. Phys. 11, 15 (1989]. The four-component wavefunction is expanded in a newly introduced kinetically balanced exponential basis set. The…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
A method is described for solving relativistic quasi-potential equations in configuration space. The Blankenbecler-Sugar-Logunov-Tavkhelidze and an equal-time equation, both relativistic covariant two-body equations containing the full…
The general solution of the Dirac equation for quasi-two-dimensional electrons confined in an asymmetric quantum well, is found. The energy spectrum of such a system is exactly calculated using special unitary transformation and shown to…