Related papers: Core-valence correlations for atoms with open shel…
This work reports radiative transition rates and electron impact excitation rate coefficients for levels of the n= 3, 4, 5, 6, 7, 8 configurations of Ca II. The radiative data were computed using the Thomas-Fermi-Dirac central potential…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
The components of the radial correlation energy density are calculated and analyzed for the atoms from He to Ar. The components include the nucleus-electron potential correlation energy density, the kinetic correlation energy density and…
In this paper, we consider some second-order effective Hamiltonians describing the interaction of the quantum electromagnetic field with atoms or molecules in the nonrelativistic limit. Our procedure is valid only for off-energy-shell…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
The incorporation of the Breit interaction in atomic and molecular calculations is discussed in the framework of four-component all-electron and two-component relativistic effective core potential (RECP)formalisms. Contributions of the…
We present recent results on the structure of the one-valence-particle $^{41}$Ca and $^{49}$Ca, and one-valence-hole $^{47}$Ca, nuclei. The isotopes of interest were populated via the cold-neutron capture reactions $^{40}$Ca(n,$\gamma$),…
We construct an effective Hamiltonian of interacting bosons, based on scattered radiation off vibrational modes of designed molecular architectures. Making use of the infinite yet countable set of spatial modes representing the scattering…
We report results of the calculation of the low-lying levels of neutral Si using a combination of the configuration interaction and many-body perturbation theory (CI+MBPT method). We treat Si I as an atom with four valence electrons and use…
Nuclear halos emerge as new degrees of freedom near the neutron and proton driplines. They consist of a core and one or a few nucleons which spend most of their time in the classically-forbidden region outside the range of the interaction.…
An equation of motion phonon method, developed for even nuclei and recently extended to odd systems with a valence particle, is formulated in the hole-phonon coupling scheme and applied to A=15 and A=21 isobars with a valence hole. The…
We propose a method to measure the hyperfine vectors between a nitrogen-vacancy (NV) center and an environment of interacting nuclear spins. Our protocol enables the generation of tunable electron-nuclear coupling Hamiltonians while…
We study the ability of variational approaches based on self-consistent mean-field and beyond-mean-field methods to reproduce exact energies and electromagnetic properties of the nuclei defined within the $sd$-shell valence space using the…
Electron-electron interactions seem to play a surprisingly small role in the description of the integer quantum Hall effect, considering that for just slightly different filling factors the interactions are of utmost importance causing the…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
We perform \textit{ab initio} nuclear lattice calculations of the neutron-rich carbon and oxygen isotopes using high-fidelity chiral interactions. We find good agreement with the observed binding energies and compute correlations associated…