Related papers: Electric-field gradients at the nuclei from all-el…
The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs provide a highly sensitive probe of local…
Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local…
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…
The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly…
The nuclear magnetic resonance (NMR) relaxation of quadrupolar nuclei is governed by the electric field gradient (EFG) fluctuations at their position. In classical molecular dynamics (MD), the electron cloud contribution to the EFG can be…
Moessbauer transmission spectra for the 14.41-keV resonant line in 57Fe have been collected at room temperature by using 57Co(Rh) commercial source and alpha-Fe strain-free single crystal as an absorber. The absorber was magnetized to…
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…
The electric field gradient (EFG) tensor at the $^{75}$As site couples to the orbital occupations of the As p-orbitals and is a sensitive probe of local nematicity in BaFe$_2$As$_2$. We use nuclear magnetic resonance to measure the nuclear…
The time-differential perturbed-angular-correlation (TDPAC) technique was applied to the study of the internal electric-field gradient (EFG) in Eu- and Ho-sesquioxides in their cubic bixbyite phases. The results, as well as previous…
This work presents the automatic generation of analytic first derivatives of the energy for general coupled-cluster models using the \text{tenpi} toolchain. We report the first implementation of expectation values for CCSDT and CCSDTQ…
There have been several reported values for the nuclear quadrupole moment of $^{43}$Ca, but significant discrepancies exist among these reported values, ranging from \(-0.0408(8)\)~b to \(-0.065(20)\)~b. In this work, we performed an…
Large scale ab initio calculations of the electric contribution (i.e. the electric field gradient) to the electric quadrupole hyperfine interaction constants $B$ for the $5p~^2P_{3/2}$ state in $^{109}$Cd$^+$ ion and the $5s5p~^3P_{1,2}$…
Electric dipole moment (EDM) measurements using paramagnetic molecules have significantly advanced over the last decade. Traditionally, these experiments have been analyzed in terms of the electron EDM. However, paramagnetic molecules are…
Using the configuration-interaction plus coupled-cluster approach, we calculate the electric-field gradients $q$ for the low-lying states of alkaline-earth atoms, including magnesium (Mg), strontium (Sr), and barium (Ba). These low-lying…
We develop an effective field theory (EFT) for nuclear vibrations. The key ingredients - quadrupole degrees of freedom, rotational invariance, and a breakdown scale around the three-phonon level - are taken from data. The EFT is developed…
We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation…
We set up the framework for the calculation of electric dipole moments (EDMs) of light nuclei using the systematic expansion provided by chiral effective field theory (EFT). We take into account parity (P) and time-reversal (T) violation…
Measurements of nucleon and nuclei Electric Dipole Moments (EDMs) play an important role in probing CP violation and exploring physics beyond the Standard Model. We extract the neutron EDM by measuring the energy shift of the nucleon…
Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. A modern semi-empirical functional, adjusted to the nuclear matter equation of state and to empirical masses…
The effective field theory (EFT) for triaxially deformed even-even nuclei is generalized to include the vibrational degrees of freedom. The pertinent Hamiltonian is constructed up to next-to-leading order. The leading order part describes…