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In heavy atoms and ions, nuclear structure effects are significantly enhanced due to the overlap of the electron wave functions with the nucleus. This overlap rapidly increases with the nuclear charge $Z$. We study the energy level shifts…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
Energies of (3s2 3p6 3d9 4l4l'), (3s2 3p5 3d10 4l4l'), and (3s 3p6 3d10 4l4l') states for Cu-like ions with Z = 30 -100 are evaluated to second order in relativistic many-body perturbation theory (RMBPT) starting from a Ni-like Dirac-Fock…
Dynamic nuclear polarization transfers spin polarization from electrons to nuclei. We have achieved this by a new method, simultaneously exciting transitions of electronic and nuclear spins. The efficiency of this technique improves with…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
Electric dipole moments of diamagnetic atoms of experimental interest are calculated using the relativistic Hartree-Fock and random-phase approximation methods, the many-body perturbation theory and configuration interaction technique. We…
We describe an ab initio and non-perturbative $R$-matrix with time-dependence theory for ultrafast atomic processes in light fields of arbitrary polarization. The theory is applicable to complex, multielectron atoms and atomic ions subject…
A systematic study of Ca+ atomic properties is carried out using high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of…
The scattering of neutral particles by an atomic nucleus can lead to electronic ionisation and excitation through a process known as the Migdal effect. We revisit and improve upon previous calculations of the Migdal effect, using the…
We calculate the electromagnetic dipole transition cross sections for the $np \rightarrow d\gamma$ and $ d\gamma \rightarrow np$ reactions over a broad range of energies. We use the LENPIC nucleon-nucleon interaction obtained from chiral…
We investigate analytically and numerically the Multiple Quantum (MQ) NMR dynamics in systems of nuclear spins 1/2 coupled by the dipole-dipole interactions in the case of the dipolar ordered initial state. We suggest two different methods…
The obtention of ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. In this paper, we systematically investigate the ground…
We present results of the first-principles calculation of Cs dipole static polarizabilities for the Ns (N = 6 - 12), Np_j (N = 6 - 10), and Nd_j (N = 5 - 10) states using the relativistic all-order method. In our implementation of the…
The damping coefficients for the alkali atoms are determined very accurately by taking into account the optical properties of the atoms and three distinct types of trapping materials such as Au (metal), Si (semi-conductor) and vitreous SiO2…
Efficient polarization of organic molecules is of extraordinary relevance when performing nuclear magnetic resonance (NMR) and imaging. Commercially available routes to dynamical nuclear polarization (DNP) work at extremely…
When polarized light is absorbed by an atom, the excited atomic system carries information about the initial polarization of light. For the light that carries an orbital angular momentum, or the twisted light, the polarization states are…
In this study, we show that any system consisting of magnetic dipoles forming ordered or disordered configurations can be simplified to a form mathematically equivalent to a system consisting of two magnetic dipoles. It is shown that the…
In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…
In this work, we investigate the applicability of the core-polarization-corrected Dirac--Fock method, formulated within the framework of the local Dirac--Hartree--Fock (LDF) potential, for the accurate determination of static scalar and…