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A theoretical study of the K-shell ionization of hydrogen-like ions, colliding with bare nuclei, is performed within the framework of the time-dependent Dirac equation. Special emphasis is placed on the ionization probability that is investigated as a function of impact parameter, collision energy and nuclear charge. To evaluate this probability in a wide range of collisional parameters we propose a simple analytical expression for the transition amplitude. This expression contains three fitting parameters that are determined from the numerical calculations, based on the adiabatic approximation. In contrast to previous studies, our analytical expression for the transition amplitude and ionization probability accounts for the full multipole expansion of the two-center potential and allows accurate description of nonsymmetric collisions of nuclei with different atomic numbers, $Z_1 \neq Z_2$. The calculations performed for both symmetric and asymmetric collisions indicate that the ionization probability is reduced when the difference between the atomic numbers of ions increases., Comment: 8 pages, 6 figures

The ionization of a hydrogen-like heavy ion by impact of a charged projectile under simultaneous irradiation by a short laser pulse is investigated within the non-perturbative approach, based on numerical solutions of the time-dependent Dirac equation. Special emphasis is placed on the question of whether the laser- and impact-ionization channels interfere with each other, and how this intereference affects the ionization probability. To answer this question we performed detailed calculations for the laser-assisted collisions between hydrogen-like $Pb^{81+}$ and alpha particles. The results of the calculations clearly indicate that for the experimentally relevant set of (collision and laser) parameters, the interference contribution can reach 10% and can be easily controlled by varying the laser frequency., Comment: 9 pages, 10 figures

We present a theoretical approach for ab initio calculations of the one-loop QED corrections to energy levels of heavy diatomic quasimolecules. This approach is based on the partial-wave expansion of the molecular wave and Green functions in the basis of monopole solutions, written in spherical coordinates. By using so generated molecular functions we employed the existing atomic-physics techniques to evaluate the self-energy and vacuum-polarization corrections. In order to illustrate the application of our method, we perform detailed calculations of the Dirac energy and QED corrections for the 1$\sigma_g$ ground state of homonuclear U$_2^{183+}$ as well as heteronuclear U-Pb$^{173+}$ and Bi-Au$^{161+}$ quasimolecules.

Photoelectron circular dichroism in the one-photon detachment of a model methane-like chiral anionic system is studied theoretically by the single center method. The computed chiral asymmetry, characterized by the dichroic parameter $\beta_1$ of up to about $\pm3\%$, is in a qualitative agreement with very recent experimental observations on photodetachment in amino acid anions [P. Kr\"uger and K.-M. Weitzel, Angew. Chem. Int. Ed. 60, 17861 (2021)]. Our findings confirm a general assumption that the magnitude of PECD is governed by the ability of an outgoing photoelectron wave packet to accumulate characteristic chiral asymmetry from the short-range part of the molecular potential., Comment: 2 figs

Investigations of isotope shifts of atomic spectral lines provide insights into nuclear properties. Deviations from the linear dependence of the isotope shifts of two atomic transitions on nuclear parameters, leading to a nonlinearity of the so-called King plot, are actively studied as a possible way of searching for the new physics. In the present work we calculate the King-plot nonlinearities originating from the Standard-Model atomic theory. The calculation is performed both analytically, for a model example applicable for an arbitrary atom, and numerically, for one-electron ions. It is demonstrated that the Standard-Model predictions of the King-plot nonlinearities are hypersensitive to experimental errors of nuclear charge radii. This effect significantly complicates identifications of possible King-plot nonlinearities originating from the new physics.

We investigate angular emission distributions of the 1s-photoelectrons of N$_2$ ionized by linearly polarized synchrotron radiation at $h \nu=40$ keV. As expected, nondipole contributions cause a very strong forward-backward asymmetry in the measured emission distributions. In addition, we observe an unexpected asymmetry with respect to the polarization direction, which depends on the direction of the molecular fragmentation. In particular, photoelectrons are predominantly emitted in the direction of the forward nitrogen atom. This observation cannot be explained via asymmetries introduced by the initial bound and final continuum electronic states of the oriented molecule. The present simulations assign this asymmetry to a novel nontrivial effect of the recoil imposed to the nuclei by the fast photoelectrons and high-energy photons, which results in a propensity for the ions to break up along the axis of the recoil momentum. The results are of particular importance for the interpretation of future experiments at XFELs operating in the few tens of keV regime, where such nondipole and recoil effects will be essential., Comment: 6 pages, 2 figures

Photoelectron circular dichroism (PECD) in different regimes of multiphoton ionization of fenchone is studied theoretically using the time-dependent single center method. In particular, we investigate the chiral response to the one-color multiphoton or strong-field ionization by circularly polarized 400 and 814 nm optical laser pulses or 1850 nm infrared pulse. In addition, the broadband ionization by short coherent circularly polarized 413-1240 nm spanning pulse is considered. Finally, the two-color ionization by the phase-locked 400 and 800 nm pulses, which are linearly polarized in mutually-orthogonal directions, is investigated. The present computational results on the one-color multiphoton ionization of fenchone are in agreement with the available experimental data. For the ionization of fenchone by broadband and bichromatic pulses, the present theoretical study predicts substantial multiphoton PECDs., Comment: 5 figures

We present a theoretical study of bound-free electron-positron pair production in the interaction of $\gamma$-rays with bare ions. Special attention is paid to the longitudinal polarization of both the emitted positrons and the produced hydrogen-like ions. To evaluate this polarization we employed exact solutions of the relativistic Dirac equation and treat the electron-photon coupling within the framework of first-order perturbation theory. Detailed calculations have been performed for both, low- and high-Z ions and for a wide range of photon energies. The results of these calculations suggest that bound-free pair production can be a source of strongly polarized positrons and ions.

Using a model methane-like chiral system, we theoretically demonstrate a possibility to access photoelectron circular dichroism (PECD) by a single experiment with two overlapping laser pulses of carrier frequencies $\omega$ and $2\omega$, which are linearly polarized in two mutually-orthogonal directions. Depending on the relative phase, the resulting electric field can be tailored to have two different rotational directions in the upper and lower hemispheres along the polarization of the $\omega$-pulse. We predict a strong forward/backward asymmetry in the emission of photoelectrons from randomly oriented samples, which has an opposite sign in the upper and lower hemispheres. The predicted PECD effect is phase- and enantiomer-sensitive, providing new insight in this fascinating fundamental phenomenon. The effect can be optimized by varying relative intensities of the pulses.

Angle-resolved multiphoton ionization of fenchone and camphor by short intense laser pulses is computed by the time-dependent Single Center (TDSC) method. Thereby, the photoelectron circular dichroism (PECD) in the three-photon resonance enhanced ionization and four-photon above-threshold ionization of these molecules is investigated in detail. The computational results are in a satisfactory agreement with the available experimental data, measured for randomly-oriented fenchone and camphor molecules at different wavelengths of the exciting pulses. We predict a significant enhancement of the multiphoton PECD for uniaxially-oriented fenchone and camphor., Comment: 5 figures and 1 table

The photoionization of a helium atom by short intense laser pulses is studied theoretically in the vicinity of the $2s2p\,^1P$ doubly-excited state with the intention to investigate the impact of the intensity and duration of the exciting pulse on the dynamics of the autoionization process. For that purpose, we solve numerically the corresponding time-dependent Schr\"{o}dinger equation by applying the time-dependent restricted-active-space configuration-interaction method (TD-RASCI). The present numerical results clearly demonstrate that the Fano-interferences can be controlled by a single high-frequency pulse. As long as the pulse duration is comparable to the autoionization lifetime, varying the peak intensity of the pulse enables manipulation of the underlying Fano-interference. In particular, the asymmetric profile observed for the $2s2p\,^1P$ doubly-excited state of He in the weak-field ionization can be smoothly transformed to a window-type interference profile., Comment: 3 figures

The angle-resolved inner-shell photoionization of R-trifluoromethyloxirane, C3H3F3O, is studied experimentally and theoretically. Thereby, we investigate the photoelectron circular dichroism (PECD) for nearly-symmetric O 1s and F 1s electronic orbitals, which are localized on different molecular sites. The respective dichroic $\beta_{1}$ and angular distribution $\beta_{2}$ parameters are measured at the photoelectron kinetic energies from 1 to 16 eV by using variably polarized synchrotron radiation and velocity map imaging spectroscopy. The present experimental results are in good agreement with the outcome of ab initio electronic structure calculations. We report a sizable chiral asymmetry $\beta_{1}$ of up to about 9% for the K-shell photoionization of oxygen atom. For the individual fluorine atoms, the present calculations predict asymmetries of similar size. However, being averaged over all fluorine atoms, it drops down to about 2%, as also observed in the present experiment. Our study demonstrates a strong emitter- and site-sensitivity of PECD in the one-photon inner-shell ionization of this chiral molecule.

The interaction of a helium atom with intense short 800 nm laser pulse is studied theoretically beyond the single-active-electron approximation. For this purpose, the time-dependent Schr\"odinger equation for the two-electron wave packet driven by a linearly-polarized infrared pulse is solved by the time-dependent restricted-active-space configuration-interaction method (TD-RASCI) in the dipole velocity gauge. By systematically extending the space of active configurations, we investigate the role of the collective two-electron dynamics in the strong field ionization and high-order harmonic generation (HHG) processes. Our numerical results demonstrate that allowing both electrons in He to be dynamically active results in a considerable extension of the computed HHG spectrum., Comment: 4 figures

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 for approximating the energy eigenfunctions by using smooth piecewise defined polynomials, called B-splines. In the present article, we report that an analysis of the employed representation of the Dirac matrices shows that the above approximation is not efficient using B-splines only. Therefore, we include basis functions which are defined using functions with step-like behaviour instead of B-splines. Thereby, we achieve a significant increase of accuracy of results as compared to Ref. [1].

The process of recombination of a quasi-free electron into a bound state of an initially bare nucleus with the simultaneous creation of a bound-electron--free-positron pair is investigated. This process is called the negative-continuum assisted dielectronic recombination (NCDR). In a typical experimental setup, the initial electron is not free but bound in a light atomic target. In the present work, we study the effects of the atomic target on the single and double-differential cross sections of the positron production in the NCDR process. The calculations are performed within the relativistic framework based on QED theory, with accounting for the electron-electron interaction to first order in perturbation theory. We demonstrate how the momentum distribution of the target electrons removes the non-physical singularity of the differential cross section which occurs for the initially free and monochromatic electrons.

We present a theoretical study of a double lepton pair production in ultra--relativistic collision between two bare ions. Special emphasis is placed to processes in which creation of (at least one) $e^+ e^-$ pair is accompanied by the capture of an electron into a bound ionic state. To evaluate the probability and cross section of these processes we employ two approaches based on (i) the first--order perturbation theory and multipole expansion of Dirac wavefunctions, and (ii) the equivalent photon approximation. With the help of such approaches, detailed calculations are made for the creation of two bound--free $e^+ e^-$ pairs as well as of bound--free $e^+ e^-$ and free--free $\mu^+ \mu^-$ pairs in collisions of bare lead ions Pb$^{82+}$. The results of the calculations indicate that observation of the double lepton processes may become feasible at the LHC facility., Comment: 12 pages, 1 figure

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 of this potential, we express eigenfunctions of the two-center Hamiltonian in terms of well-known solutions of the "monopole" problem that employs solely the spherically-symmetric part of the interaction. When combined with the coupled-channel method, such a wavefunction-expansion technique allows for an accurate description of the electron dynamics in the field of moving ions for a wide range of internuclear distances. To illustrate the applicability of the proposed approach, the probabilities of the K- as well as L- shell ionization of hydrogen-like ions in the course of nuclear alpha-decay and slow ion-ion collisions have been calculated.

A theoretical investigation of the bound-free electron-positron pair production in relativistic heavy ion collisions is presented. Special attention is paid to the positrons emitted under large angles with respect to the beam direction. The measurement of these positrons in coincidence with the down--charged ions is in principle feasible by LHC experiments. In order to provide reliable estimates for such measurements, we employ the equivalent photon approximation together with the Sauter approach and derive simple analytic expressions for the differential pair--production cross section, which compare favorably to the results of available numerical calculations. Based on the analytic expressions, detailed calculations are performed for collisions of bare Pb$^{82+}$ ions, taking typical experimental conditions of the LHC experiments into account. We find that the expected count rate strongly depends on the experimental parameters and may be significantly enhanced by increasing the positron-detector acceptance cone., Comment: 10 pages, 4 figures

A theoretical investigation of the radiative capture of an electron into a bound state of heavy, hydrogen-like ion is presented. Special attention is paid to the question of how the linear polarization of the emitted radiation is affected by the inter-electronic interaction effects. An analysis of these effects is performed within both, the screening-potential approximation and the perturbation theory that treats rigorously the electron correlations to the first order in the parameter 1/Z. By making use of these two approaches, detailed calculations are performed for relativistic collisions of hydrogen-like europium Eu^{62+}, bismuth Bi^{82+} and uranium U^{91+} ions with free electron and low-Z atomic targets. Results of the calculations indicate that the two-electron effects may significantly influence the polarization properties of the recombination x-rays; the effect which can be observed by the present-day polarization detectors.

The relativistic nuclear recoil, higher-order interelectronic-interaction, and screened QED corrections to the transition energies in Li-like ions are evaluated. The calculation of the relativistic recoil effect is performed to all orders in 1/Z. The interelectronic-interaction correction to the transition energies beyond the two-photon exchange level is evaluated to all orders in 1/Z within the Breit approximation. The evaluation is carried out employing the large-scale configuration-interaction Dirac-Fock-Sturm method. The rigorous calculation of the complete gauge invariant sets of the screened self-energy and vacuum-polarization diagrams is performed utilizing a local screening potential as the zeroth-order approximation. The theoretical predictions for the 2p_j-2s transition energies are compiled and compared with available experimental data in the range of the nuclear charge number Z=10-60., Comment: 39 pages, 3 figures, 11 tables

The recombination of a free electron into a bound state of bare, heavy nucleus under simultaneous production of bound-electron--free-positron pair is studied within the framework of relativistic first--order perturbation theory. This process, denoted as "negative-continuum dielectronic recombination" leads to a formation of not only the ground but also the singly- and doubly-excited states of the residual helium-like ion. The contributions from such an excited--state capture to the total as well as angle-differential cross-sections are studied in detail. Calculations are performed for the recombination of (initially) bare uranium U$^{92+}$ ions and for a wide range of collision energies. From these calculations, we find almost 75 % enhancement of the total recombination probability if the excited ionic states are taken into account., Comment: 8 pages, 4 figures, accepted to PRA

We present the most accurate up-to-date theoretical values of the {2p_{1/2}}-{2s} and {2p_{3/2}}-{2s} transition energies and the ground-state hyperfine splitting in ${\rm Sc}^{18+}$. All two- and three-electron contributions to the energy values up to the two-photon level are treated in the framework of bound-state QED without $\aZ$-expansion. The interelectronic interaction beyond the two-photon level is taken into account by means of the large-scale configuration-interaction Dirac-Fock-Sturm (CI-DFS) method. The relativistic recoil correction is calculated with many-electron wave functions in order to take into account the electron-correlation effect. The accuracy of the transition energy values is improved by a factor of five compared to the previous calculations. The CI-DFS calculation of interelectronic-interaction effects and the evaluation of the QED correction in an effective screening potential provide significant improvement for the $2s$ hyperfine splitting. The results obtained are in a good agreement with recently published experimental data., Comment: 10 pages, 2 tables

We perform ab initio QED calculation of the (1s)^2(2s)^22p_{3/2} - (1s)^2(2s)^22p_{1/2} transition energy in the five-electron ion of argon. The calculation is carried out by perturbation theory starting with an effective screening potential approximation. Four different types of the screening potentials are considered. The rigorous QED calculations of the two lowest-order QED and electron-correlation effects are combined with approximate evaluations of the third- and higher-order electron-correlation contributions. The theoretical value for the wavelength obtained amounts to 441.261(70) (nm, air) and perfectly agrees with the experimental one, 441.2559(1) (nm, air)., Comment: 10 pages, 3 figures, 1 table

A systematic QED treatment of electron correlation is presented for ions along the lithium isoelectronic sequence. We start with the zeroth-order approximation that accounts for a part of the electron-electron interaction by a local model potential introduced into the Dirac equation. The residual electron correlation is treated by perturbation theory. Rigorous QED evaluation is presented for the first two terms of the perturbative expansion; the third-order contribution is calculated within the many-body perturbation theory. We report accurate numerical results for the electronic-structure part of the ionization potential for the n=2 states of all Li-like ions up to uranium., Comment: 20 pages, 5 figures, 6 tables

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 determination of the fundamental constants. A recent progress on calculations of the QED corrections to the parity nonconserving 6s-7s transition amplitude in neutral Cs is also discussed., Comment: Talk at ICAP 2006, Innsbruck, Austria

Accurate calculations of the binding energies, the hyperfine splitting, the bound-electron g-factor, and the parity nonconservation effects in heavy few-electron ions are considered. The calculations include the relativistic, quantum electrodynamic (QED), electron-correlation, and nuclear effects. The theoretical results are compared with available experimental data. A special attention is focused on tests of QED in a strong Coulomb field., Comment: 28 pages, 6 tables, 5 figures

A calculation of the one-loop self-energy and vacuum-polarization corrections to the hyperfine splitting of the 1s and 2s states in light H-like ions is carried out to all orders in the parameter Z \alpha. Using the known values for the Z \alpha-expansion coefficients, the numerical data obtained are extrapolated from Z=5 and higher to Z=0, 1, and 2, with the resulting accuracy being significantly better than in previous evaluations. Our calculation shifts the theoretical value of the normalized difference of the 1s and 2s hyperfine-structure intervals in ^3He^+ by 0.056 kHz and improves its accuracy., Comment: 10 pages, 4 figures, 6 tables

We perform ab initio QED calculations of energy levels for the $n=1$ and $n=2$ states of He-like ions with the nuclear charge in the range $Z = 12$-100. The complete set of two-electron QED corrections is evaluated to all orders in the parameter $\aZ$. Uncalculated contributions to energy levels come through orders $\alpha^3 (\aZ)^2$, $\alpha^2 (\aZ)^7$, and higher. The calculation presented is the first treatment for excited states of He-like ions complete through order $\alpha^2 (\aZ)^4$. A significant improvement in accuracy of theoretical predictions is achieved, especially in the high-$Z$ region., Comment: 23 pages, 5 figures

We present an ab initio calculation of the screened self-energy correction for (1s)^2 2p3/2 and (1s)^2 2s states of Li-like ions with nuclear charge numbers in the range Z = 12-100. The evaluation is carried out to all orders in the nuclear-strength parameter Z \alpha. This investigation concludes our calculations of all two-electron QED corrections for the 2p3/2-2s transition energy in Li-like ions and thus considerably improves theoretical predictions for this transition for high-Z ions.

We present ab initio calculations of the complete gauge-invariant set of two-photon exchange graphs for the $(1s)^2 2p_{3/2}$ electron configuration in Li-like ions. These calculations are an important step towards the precise theoretical determination of the $2p_{3/2}$-$2s$ transition energy in the framework of QED., Comment: 17 pages, 6 figures

The recoil correction to the ground state energy of hydrogenlike atoms is calculated to all orders in \alpha Z in the range Z = 1-110. The nuclear size corrections to the recoil effect are partially taken into account. In the case of hydrogen, the relativistic recoil correction beyond the Salpeter contribution and the nonrelativistic nuclear size correction to the recoil effect, amounts to -7.2(2) kHz. The total recoil correction to the ground state energy in hydrogenlike uranium (^{238}U^{91+}) constitutes 0.46 eV., Comment: 16 pages, 1 figure (eps), Latex, submitted to Phys.Rev.A

The two-electron self-energy contribution to the ground state energy of heliumlike ions is calculated both for a point nucleus and an extended nucleus in a wide interval of Z. All the two-electron contributions are compiled to obtain most accurate values for the two-electron part of the ground state energy of heliumlike ions in the range Z=20-100. The theoretical value of the ground state energy of heliumlike uranium, based on currently available theory, is evaluated to be -261382.9(8) eV, without higher order one-electron QED corrections., Comment: 12 pages, 1 figure, LATEX

Vacuum polarization screening corrections to the ground state energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution., Comment: 15 pages, LATeX, submited to Phys. Rev. A

The ground state hyperfine splitting values and the transition probabilities between the hyperfine structure components of high Z lithiumlike ions are calculated in the range $Z=49-83$. The relativistic, nuclear, QED and interelectronic interaction corrections are taken into account. It is found that the Bohr-Weisskopf effect can be eliminated in a combination of the hyperfine splitting values of the hydrogenlike and lithiumlike ions of an isotope. This gives a possibility for testing the QED effects in a combination of the strong electric and magnetic fields of the heavy nucleus. Using the experimental result for the $1s$ hyperfine splitting in ^{209}Bi^{82+}, the 2s hyperfine splitting in ^{209}Bi^{80+} is calculated to be \Delta E=0.7969(2) eV., Comment: The nuclear charge distribution correction \delta is corrected, 14 pages, Latex

The ground state hyperfine splitting values of high Z hydrogenlike ions are calculated. The relativistic, nuclear and QED corrections are taken into account. The nuclear magnetization distribution correction (the Bohr-Weisskopf effect) is evaluated within the single particle model with the g_{S}-factor chosen to yield the observed nuclear moment. An additional contribution caused by the nuclear spin-orbit interaction is included in the calculation of the Bohr-Weisskopf effect. It is found that the theoretical value of the wavelength of the transition between the hyperfine splitting components in ^{165}Ho^{66+} is in good agreement with experiment., Comment: 12 pages, Latex

The one-loop self-energy correction to the hyperfine structure splitting of the 1s and 2s states of hydrogenlike ions is calculated both for the point and finite nucleus. The results of the calculation are combined with other corrections to find the ground state hyperfine splitting in lithiumlike ^{209}Bi^{80+} and ^{165}Ho^{64+}., Comment: The table 2 is changed. 6 pages, 1 figure, Latex

The relativistic nuclear recoil corrections to the energy of the $2p_{\frac{3}{2}}$ state of hydrogen-like and the $(1s)^{2}2p_{\frac{3}{2}}$ state of high $Z$ lithium-like atoms in all orders in $\alpha Z$ are calculated. The calculations are carried out using the B-spline method for the Dirac equation. For low $Z$ the results of the calculation are in good agreement with the $\alpha Z$ -expansion results. It is found that the total nuclear recoil contribution to the energy of the $(1s)^{2}2p_{\frac{3}{2}}- (1s)^{2}2s$ transition in lithium-like uranium constitutes $-0.09\,eV$., Comment: 12 pages, latex, Submitted to Journal of Physics B

The relativistic nuclear recoil corrections to the energy levels of low-laying states of hydrogen-like and high $Z$ lithium-like atoms in all orders in $\alpha Z$ are calculated. The calculations are carried out using the B-spline method for the Dirac equation. For low $Z$ the results of the calculation are in good agreement with the $\alpha Z$ -expansion results. It is found that the nuclear recoil contribution, additional to the Salpeter's one, to the Lamb shift ($n=2$) of hydrogen is $-1.32(6)\,kHz$. The total nuclear recoil correction to the energy of the $(1s)^{2}2p_{\frac{1}{2}}-(1s)^{2}2s$ transition in lithium-like uranium constitutes $-0.07\,eV$ and is largely made up of QED contributions., Comment: 19 pages, latex, accepted for publication in Phys. Rev. A