Related papers: Weak Correlation and Strong Relativistic Effects o…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
The nuclear waste problem is one of the main interests of the rare earth and actinide elements chemistry. Studies of Actinide-containing compounds are at the frontier of the applications of current theoretical methods due to the need to…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
The momentum correlation functions of baryon pairs, which reflects the baryon-baryon interaction at low energies, are investigated for multi-strangeness pairs ($\Omega\Omega$ and $N\Omega$) produced in relativistic heavy-ion collisions. We…
We perform accurate calculations of the dependence of transition frequencies in two valence electron atoms and ions on a variation of the fine structure constant, alpha. The relativistic Hartree-Fock method is used with many-body…
This study addresses the effect of the magnetic hyperfine interaction on the relativistic H1s wave functions. These are used to calculate the electric, magnetic, and confinement force densities acting on the 1s electron. The magnetic field…
We present an ab initio study of electronic correlation effects in a molecular cluster derived from the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6. The electronic and magnetic properties of this cluster have been studied with…
We show that the relative effect of variation of the fine structure constant in microwave transitions between very close and narrow rotational-hyperfine levels may be enhanced 2-3 orders of magnitude in diatomic molecules like LaS, LaO,…
The spin response functions measured in multi-component fermion gases by means of rf transitions between hyperfine states are strongly constrained by the symmetry of the interatomic interactions. Such constraints are reflected in the spin…
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…
We have performed large-scale configuration interaction (CI) calculations using CIV3for the lowest (in energy) 155 fine-structure levels of aluminum-like germanium ion. We have calculated the energy levels, lifetimes, oscillator strengths,…
Relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas-Kroll-Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods including spin-orbit coupling in the Molcas/OpenMolcas…
The incorporation of the Breit interaction in atomic and molecular calculations is discussed in the framework of four-component all-electron and two-component relativistic effective core potential (RECP)formalisms. Contributions of the…
The relativistic coupled-clusters method combined with the generalized relativistic effective core potential approach and nonvariational one-center restoration technique is applied to evaluation of parameters of spin-rotational effective…
BaF is one of the potential candidates for the experimental search of the electric dipole moment of the electron (eEDM). The NL-eEDM collaboration is building a new experimental set up to measure the eEDM using the BaF molecule [The NL-eEDM…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic quantum electrodynamics framework. We report the…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
Numerous few-electron atomic systems are considered which can be used effectively for observing a potential variation of the fine-structure constant $\alpha$ and the electron-proton mass ratio $m_e/m_p$. We examine optical magnetic dipole…
Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also…