Related papers: Electron and Nucleon Localization Functions of Oga…
An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate $\alpha$-cluster…
The Electron Localization Function (ELF) -- as proposed originally by Becke and Edgecombe -- has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF takes into account the antisymmetry of Fermions but it…
Based on first-principles density-functional theory calculations we investigate the electronic structure of hexanuclear "ferric wheels" M Fe_6[N(CH_2 CH_2 O)_3]_6 Cl (M = Li, Na) in their antiferromagnetic ground state. The electronic…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
Becke and Edgecombe suggested in 1990 a theoretical tool to describe electron localization in atoms and molecules, an idea which was borrowed by a large number of nuclear theorists since 2011 to describe nucleon localization in nuclear…
The electron affinity (EA) of superheavy element Og is calculated by the use of the relativistic Fock-space coupled cluster (FSCC) and configuration interaction methods. The FSCC cluster operator expansion included single, double, and…
The magnetotransport behaviour inside the nematic phase of bulk FeSe reveals unusual multiband effects that cannot be reconciled with a simple two-band approximation proposed by surface-sensitive spectroscopic probes. In order to understand…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
Complex and correlated quantum systems with promise for new functionality often involve entwined electronic degrees of freedom. In such materials, highly unusual properties emerge and could be the result of electron localization. Here, a…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Background: An electron localization function was originally introduced to visualize bond structures in molecules. It became a useful tool to describe electron configurations in atoms, molecules and solids. In nuclear physics, a nucleon…
The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…
Nuclear effects in polarized inelastic electron scattering off polarized $^3He$ and polarized $^2H$ are discussed; in the resonance region, Fermi motion effects are found to be much larger than in deep inelastic scattering. It is shown that…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Quantum-mechanical shell effects are expected to strongly enhance nuclear binding on an "island of stability" of superheavy elements. The predicted center at proton number $Z=114,120$, or $126$ and neutron number $N=184$ has been…
The density functional renormalization group (density-fRG) is proposed to investigate the density fluctuations within the functional renormalization group approach, which allows us to quantify the medium effect and study physics of high…
We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of…
We have studied properties and shell structure of the superheavy elements from Z=102 to Z=120 within the framework of the RMF theory. The region of study spans nuclides with neutron numbers N=150-190. The Lagrangian model NL-SV1 with the…
Orbital magnetism is studied for graphene flakes with various shapes and edge configurations using the tight-binding approximation. In the low-temperature regime where the thermal energy is much smaller than to the energy level spacing, the…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…