Related papers: Isotope shift calculations in Ti II
This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
A relativistic many-body method is developed to calculate energy and transition rates for multipole transitions in many-electron ions. This method is based on relativistic many-body perturbation theory (RMBPT), agrees with MCDF calculations…
Systematic QED calculations of ionization energies of the $2s$, $2p_{1/2}$, and $2p_{3/2}$ states, as well as the $2p_{1/2}$--$2s$ and $2p_{3/2}$--$2p_{1/2}$ transition energies are performed for Li-like ions with the nuclear charge numbers…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
Energies for the lowest 56 levels, belonging to the 3s$^2$3p, 3s3p$^2$, 3p$^3$, 3s$^2$3d, 3s3p3d, 3s$^2$4$\ell$ and 3s$^2$5$\ell$ configurations of Si II, are calculated using the {\sc grasp} (General-purpose Relativistic Atomic Structure…
Isotope shifts in dielectronic recombination spectra were studied for Li-like ^{A}Nd^{57+} ions with A=142 and A=150. From the displacement of resonance positions energy shifts \delta E^{142,150}(2s-2p_1/2)= 40.2(3)(6) meV (stat)(sys)) and…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
This work presents precise calculations of important electromagnetic transition amplitudes along with detail of their many-body correlations using relativistic coupled cluster method. Studies of hyperfine interaction constants, useful for…
Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy and ultra-dense switching devices. Due to the small energy difference between its semimetallic and semiconducting crystal phases,…
The $4f-5d$ transition rates for rare-earth ions in crystals can be calculated with an effective transition operator acting between model $4f^N$ and $4f^{N-1}5d$ states calculated with effective Hamiltonian, such as semi-empirical crystal…
We use a simplified calculation to demonstrate the equivalence between three different methods for calculating transition line strengths [B.R. Judd and D. R. Pooler, J. Phys. C 15 (1982) 591; G. W. Burdick and M. F. Reid, Phys. Rev. Lett.…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
We review a number of experiments and theoretical calculations on heavy ions and exotic atoms, which aim at providing informations on fundamental interactions. Among those are propositions of experiments for parity violation measurements in…
Important recent advances in transmission electron microscopy instrumentation and capabilities have made it indispensable for atomic-scale materials characterization. At the same time, the availability of two-dimensional materials has…
Excitations between localized 3d states of transition metal ions within crystalline solids, commonly known as d-d transitions, play a pivotal role in diverse phenomena across solid state physics, materials science, and chemistry. These…
Isotope shifts and hyperfine structure of tungsten were studied in the near UV range. We have used laser induced fluorescence spectroscopy on a pulsed supersonic beam to probe the 5D0 -> 5F1 transition at 384.9 nm, 7S3 -> 7P4 transition at…
In this article we report the release of a new program for calculating the emissivity of atomic transitions. The program, which can be obtained with its documentation from our website www.scienceware.net, passed various rigorous tests and…
We investigate the transition of a quantum wave-packet through a one-dimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation…
The framework of anisotropic hydrodynamics is used in 3+1 dimensions to analyze behavior of matter produced in ultra-relativistic heavy-ion collisions. The model predictions for the hadronic transverse-momentum spectra, directed and…
We present a density functional theory based method for calculating NMR shielding tensors for 3d transition metal nuclei using periodic boundary conditions. Calculations employ the gauge-including projector augmented-wave pseudopotentials…