Related papers: Complex-scaled ab initio QED approach to autoioniz…
In T.Zhang, L.Xiao and R.Koniuk, Can. J. Phys. {\bf 70}, 670 (1992), a new method was developed to calculate energy levels in QED nonrelativistic bound states, up to order m \alpha^5. Whether or not this method could be used beyond this…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
Ab initio calculations of QED radiative corrections to the $^2P_{1/2}$ - $^2P_{3/2}$ fine-structure transition energy are performed for selected F-like ions. These calculations are nonperturbative in $\alpha Z$ and include all first-order…
Relativistic configuration-interaction calculations have been performed for the energy levels of the low-lying and core-excited states of beryllium-like argon, Ar$^{14+}$. These calculations include the one-loop QED effects as obtained by…
The nuclear recoil effect on the $g$ factor of the ground state of highly charged B-like ions is studied to first order in the electron-to-nucleus mass ratio $m/M$. The leading one-electron and two-electron recoil contributions are…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
A fully relativistic calculation of the double photoionization of helium-like atoms is presented. The approach is based on the partial-wave representation of the Dirac continuum states and accounts for the retardation in the…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
Expressions for the effective Quantum Electrodynamics (QED) Hamiltonian due to self-energy screening (self-energy correction to the electron-electron interaction) are presented. We use the method of the two-time Green's function, which…
A theoretical framework for studying strong-field ionization of aligned molecules is presented, and alignment-dependent ionization yields are computed for CO2. Our calculations are in unprecedented agreement with recent experiments. We find…
The present status of quantum electrodynamics (QED) theory of heavy few-electron ions is reviewed. The theoretical results are compared with available experimental data. A special attention is focused on tests of QED at strong fields and on…
The beginning of the application of the method of interacting configurations in the complex number representation to the compound atomic systems has been presented. The spectroscopic characteristics of the Be atom in the problem of the…
We present a newly developed scheme for atomic relaxations of magnetic supported clusters. Our approach is based on the full potential Korringa-Kohn-Rostoker Green's function method and the second moment tight-binding approximation for…
Entanglement between two electrons belonging to an auto-ionization system and a neighbor two-level atom produced by the dipole-dipole interaction is studied. The entanglement is quantified using the quadratic negativity of a bipartite…
The description of nuclei starting from the constituent nucleons and the realistic interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of the nuclear forces, with two-, three- and…
Fully relativistic approach is applied to evaluation of the nuclear recoil effect on the bound-electron $g$ factor in hydrogenlike ions to first order in the electron-to-nucleus mass ratio $m/M$ and to all orders in $\alpha Z$. The…
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The hyperfine structure (HFS) of a bound electron is modified by the self-interaction of the electron with its own radiation field. This effect is known as the self-energy correction. In this work, we discuss the evaluation of higher-order…
A new dimensional scaling method for the calculation of excited states of multielectron atoms is introduced. By including the principle and orbital quantum numbers in the dimension parameter, we obtain an energy expression for excited…