Related papers: Calculation of hyperfine structure constants for y…
We report on measurements of the binding energies of several weakly bound vibrational states of the paramagnetic $^{174}$Yb$^{6}$Li molecule in the electronic ground state using two-photon spectroscopy in an ultracold atomic mixture…
We demonstrate the importance of electron correlation effects in the hyperfine structure constants of many low-lying states in $^{210}$Fr and $^{212}$Fr. This is achieved by calculating the magnetic dipole and electric quadrupole hyperfine…
First-principles calculations within the DFT are employed to investigate the relationship between the electronic structure and the unexpected features of the hexagonal cell parameters of YbAuIn and Yb$_{3}$AuGe$_{2}$In$_{3}$. Calculations…
Planned optical spectroscopy experiments in lawrencium (Lr, Z = 103) require accurate theoretical predictions of the location of spectral lines in order to narrow the experimental search window. We present ab initio calculations of the…
We studied the electronic structure of the heavy fermion compound Yb(Ru$_{1-x}$Rh$_{x}$)$_2$Ge$_2$ with $x=0$ and nominally $x=0.125$ using ARPES and LDA calculations. We find a valence band structure of Yb corresponding to a non-integer…
The energy levels of the ground states of the three-particle and four-particle bound states of leptons in quantum electrodynamics are calculated. For the calculation, the variational method with Gaussian basis functions is used. The…
The polarizabilities and hyperpolarizabilities of the Be$^+$ ion in the $2^2S$ state and the $2^2P$ state are determined. Calculations are performed using two independent methods: i) variationally determined wave functions using Hylleraas…
We report measurement of inelastic loss in dense and cold metastable ytterbium (Yb[$^3P_2$]). Use of an optical far-off-resonance trap enables us to trap atoms in all magnetic sublevels, removing multichannel collisional trap loss from the…
Based on the recently proposed band model, the electronic specific heat of moderately heavy electron compound YbAl$_3$ are investigated. The band term of the Hamiltonian consists of three parts; conduction electrons described by the nearly…
We investigate electric quadrupole hyperfine structure constant ($B$) results in $^{135}$Ba$^+$ and $^{137}$Ba$^+$ and compare their ratios with the reported measurements of the ratio between the nuclear quadrupole moment ($Q$) values of…
Using relativistic multiconfiguration Dirac-Hartree-Fock method, we calculate the hyperfine-structure properties of the $2s2p$ $^3\!P_{J}$ state in $^9$Be. The hyperfine-structure properties encompass first-order hyperfine-structure…
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…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…
yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density…
We use the combination of configuration interaction and many-body perturbation theory method (CI+MBPT) to perform ab initio calculations the low-energy spectra of Cr II with high accuracy. It is found that second-order MBPT diagrams should…
We have performed high-precision calculations of the hyperfine structure for n 2S_1/2 and n 2P_1/2 states of the alkali-metal atoms Rb, Cs, and Fr across principal quantum number n, and studied the trend in the size of the correlations. Our…
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…
An overview of some analytical approaches to the computation of the structural and thermodynamic properties of single component and multicomponent hard-sphere fluids is provided. For the structural properties, they yield a thermodynamically…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…