Related papers: Studies of Lanthanides 6s Ionization Energy
The ab initio quasirelativistic Hartree-Fock method developed specifically for the calculation of spectral parameters of heavy atoms and highly charged ions is used to derive transition data for multicharged tungsten ion. The configuration…
Lanthanides in the trivalent oxidation state are typically described using an ionic picture that leads to localized magnetic moments. The hierarchical energy scales associated with trivalent lanthanides produce desirable properties for…
Lanthanide 4f electrons are strongly influenced by spin-orbit coupling, resulting in well-defined J multiplets, which are further split by the crystalline electric field in condensed matter. While the anisotropy of 4f electrons is closely…
We use the multiconfiguration Dirac-Hartree-Fock (MCDHF) method combined with the relativistic configuration interaction (RCI) approach (GRASP2K) to provide a consistent set of transition energies and radiative transition data for the lower…
A successful and commonly used ab initio method for the calculation of crystal field levels and magnetic anisotropy of lanthanide complexes consists of spin-adapted state-averaged CASSCF calculations followed by state interaction with…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
The ab initio quasirelativistic Hartree-Fock method developed specifically for the calculation of spectral parameters of heavy atoms and highly charged ions was applied to determine atomic data for tungsten ions. The correlation effects…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
The early spectra of the kilonova (KN) AT2017gfo following the binary neutron star merger GW170817 exhibit numerous features shaped by r-process nucleosynthesis products. Although a few species were tentatively detected, no third-peak…
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\mathit x}O_{2- 4\mathit x}$ (X$^-$ = F$^-$ or OH$^-$). To…
We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock (SLHF) exchange potential…
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide systems. In this paper we present numerical computations using…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Binding energies of light, $A\leq 6$, $\Lambda\Lambda$ hypernuclei are calculated using the stochastic variational method in a pionless effective field theory (EFT) approach at leading order with the purpose of assessing critically the…
K$_2$YF$_5$ crystals doped with lanthanide ions have a variety of possible optical applications. Owing to the low symmetry of the system, the crystal structure cannot be unambiguously determined by x-ray diffraction. However,…
We describe a further development of the stochastic state selection method, a new Monte Carlo method we have proposed recently to make numerical calculations in large quantum spin systems. Making recursive use of the stochastic state…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…
Relativistic many-body perturbation theory is applied to study properties of ions of the francium isoelectronic sequence. Specifically, energies of the 7s, 7p, 6d, and 5f states of Fr-like ions with nuclear charges Z = 87 - 100 are…