Related papers: Electric field gradient in accurate quantum chemic…
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…
We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary conditions. This allows us to include relativistic effects…
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…
Electric field-assisted chemistry has attracted much attention in recent years, particularly in the context of oriented external electric fields for controlling molecular structure and reactivity. Such fields have been explored in a wide…
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…
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…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…
Splitting the energy levels of a hydrogen-like atom by the electric field nonuniform at the atomic scale is studied. This situation is important for the multi-level treatment of the phenomenon of Rydberg blockade [Yu.V. Dumin, J. Phys. B,…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
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 propose a quantum sensor for electric fields based on networks of Rydberg atoms. The sensing mechanism exploits the strong dependence of the Rydberg blockade on the applied electric field near a F\"orster resonance. In this regime,…
The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…
Quantum phase is not a direct observable and is usually determined by interferometric methods. We present a method to map complete electron wave functions, including internal quantum phase information, from measured single-state probability…
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…
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 $5s5p~^3P_{1,2}$…
Electromagnetic fields with complex spatial variation routinely arise in Nature. We study the response of a small molecule to monochromatic fields of arbitrary three-dimensional geometry. First, we consider the allowed configurations of the…
This paper presents a new method to determine all components of the electric field gradient tensor and orientation of the hyperfine magnetic field axis in the absorber Cartesian frame for M\"ossbauer spectroscopy for nuclear transitions…
We present an angle dependent nuclear quadrupole resonance (ADNQR) method to determine the electric field gradient asymmetry parameter eta in systems where the resonance line is so broad that the radio frequency field can excite only a…
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…
Elastic electromagnetic nucleon form factors have long provided vital information about the structure and composition of these most basic elements of nuclear physics. The form factors are a measurable and physical manifestation of the…