Related papers: Self-consistent calculations for atomic electron c…
The non-relativistic electronic Hamiltonian, H(a)= Hkin + Hne + aHee, extended with coupling strength parameter (a), allows to switch the electron-electron repulsion energy off and on. First, the easier a=0 case is solved and the solution…
The determination of the absolute scale of the neutrino masses is one of the most challenging present questions in particle physics. The most stringent limit, $m(\bar{\nu}_{\mathrm{e}})<2$eV, was achieved for the electron anti-neutrino mass…
The determination of the absolute scale of the neutrino masses is one of the most challenging questions in particle physics. Different approaches are followed to achieve a sensitivity on neutrino masses in the sub-eV range. Among them,…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
A relativistic version of the effective charge model for computation of observable characteristics of multi-electron atoms and ions is developed. A complete and orthogonal Dirac hydrogen basis set, depending on one parameter -- effective…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
X-Ray transition energies and isotope shifts in heavy atoms are evaluated. The energy levels with vacancies in the inner shells are calculated within the approximation of the average of nonrelativistic configuration employing the…
A new decomposition of the Dirac structure of nucleon self-energies in the Dirac Brueckner-Hartree-Fock (DBHF) approach is adopted to investigate the equation of state for asymmetric nuclear matter. The effective coupling constants of…
We perform model-independent analyses extracting limits for the electric dipole moment of the electron and the P,T-odd scalar-pseudoscalar (S-PS) nucleon-electron coupling from the most recent measurements with atoms and molecules. The…
The performance of electron energy-loss spectrometers can often be limited by their electron-optical aberrations. Due to recent developments in high energy-resolution and momentum-resolved electron energy loss spectroscopy (EELS), there is…
Using the relativistic Hartree-Fock approximation, we calculate the rates of atomic ionization by absorption of axions of the energies up to 100 keV and for an arbitrary value of the axion mass. We present numerical results for atoms used…
First ever measurements of the ratios of free cyclotron frequencies of heavy highly charged ions with Z>50 with relative uncertainties close to 1e-11 are presented. Such accurate measurements have become realistic due to the construction of…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
A new general expression is derived for nuclear electron capture rates within dense plasmas. Its qualitative nature leads us to question some widely accepted assumptions about how to calculate the effects of the plasma on the rates. A…
During the late stages of gravitational core-collapse of massive stars, extreme isospin asymmetries are reached within the core. Due to the lack of microscopic calculations of electron capture (EC) rates for all relevant nuclei, in general…
Using Pearson correlation coefficient a statistical analysis of Duane-Hunt and Kulenkampff's measurement results was performed. This analysis reveals that empirically based Duane-Hunt's law is not entirely consistent with the measurement…
We present a method for computing angle-resolved electron-energy-loss and gain spectroscopies for phonon and magnon excitations in transmission electron microscopy. Fractional scattering intensities are derived from the…
We revisit the computation of the phase space factors (PSF) involved in the positron decay and electron capture (EC) processes for a large number of nuclei of experimental interest. To obtain the electron/positron wave functions needed in…