Related papers: Calculation of francium hyperfine anomaly
We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions -- divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level -- are in…
We propose a new method to solve the Hartree-Fock-Bogoliubov equations for weakly bound nuclei, which works for both spherical and axially deformed cases. In this approach, the quasiparticle wave functions are expanded in a complete set of…
The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…
For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
For decades, improved theory and experiment of the $n=2$ $^3$P fine structure of helium have allowed for increasingly-precise tests of quantum electrodynamics, determinations of the fine-structure constant $\alpha$, and limitations on…
We present calculations of ground state properties of spherical, doubly closed-shell nuclei from $^{16}$O to $^{208}$Pb employing the techniques of many-body perturbation theory using a separable density dependent monopole interaction. The…
The HFB self-consistent method has been applied to study the properties of several neutron deficient superheavy nuclei with Z=120-124, N=160-168. Their distinctive feature is the existence of minima of the total HFB energy for strongly…
Pfaffian formulas used to compute overlaps necessary to carry out generator coordinate method calculations using a set of Hartree- Fock- Bogoliubov wave functions, is generalized to the case where each of the HFB states are expanded in…
This work deals with the analysis of peculiarities of formation of the hyperfine fields (HFF) at the Fe nuclei in disordered alloys metal- metalloid using the "first-principles" calculations. Some phenomenological models and justification…
The Moskowitz-Lombardi rule gives a simple relation between the magnetic moment of an atomic nucleus and the effect of its radial distribution on the hyperfine structure - the magnetic hyperfine anomaly or "Bohr-Weisskopf" effect. It was…
On the basis of the perturbation theory in the fine structure constant $\alpha$ and the ratio of the electron to muon masses we calculate one-loop vacuum polarization and electron vertex corrections and the nuclear structure corrections to…
Nuclear deformation effects are theoretically investigated in terms of deformation corrections of the electronic binding and transition energies, $g$ factor, and hyperfine splitting constant. By solving the Dirac equation twice, with the…
The ground state hyperfine splitting of light muon-electron ions of lithium, beryllium, boron and helium is calculated on the basis of analytical perturbation theory in terms of small parameters of the fine structure constant and…
A relativistic theory of the Zeeman splitting of hyperfine levels in two-fermion systems is presented. The approach is based on the variational equation for bound states derived from quantum electrodynamics [1]. Relativistic corrections to…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
We have measured the frequency splitting between the $(2S, F=1/2)$ and $(2S, F=3/2)$ hyperfine sublevels in atomic deuterium by an optical differential method based on two-photon Doppler-free spectroscopy on a cold atomic beam. The result…
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are…
In previous work devoted to {\it ab initio} calculations of hyperfine structure constants in nitrogen and fluorine atoms, we observed sizeable relativistic effects, a priori unexpected for such light systems, that can even largely dominate…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…