Related papers: Potential energy surface of the 2A' Li2+Li doublet…
A method is developed to calculate the ligand field (LF) parameters and the multiplet spectra of local magnetic centers with open $d$- and $f$-shells in solids in a parameter-free way. This method proceeds from density functional theory and…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
The application of the hyperspherical harmonic approach to the case of non-local two-body potentials is described. Given the properties of the hyperspherical harmonic functions, there are no difficulties in considering the approach in both…
The two-dimensional electron gas (2DEG) in reduced strontium titanate offers a versatile platform for oxide electronics, yet its dissipation mechanisms under field driven charge fluctuations remain poorly understood. Here, we combine…
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…
Exactly solvable rererence potentials of several smoothly joined Morse-type components were constructed for the lowest two excimer states of Ar2 molecule. The parameters of the potentials have been ascertained by fitting to the experimental…
A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…
Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the $2s^{2}…
The time-dependent surface flux method developed for the description of electronic spectra [L. Tao and A. Scrinzi, New J. Phys. 14, 013021 (2012); A. Scrinzi, New J. Phys. 14, 085008 (2012)] is extended to treat dissociation and…
When two 2D electron gas layers, each at Landau level filling factor $\nu=1/2$, are close together a condensate of interlayer excitons emerges at low temperature. Although the excitonic phase is qualitatively well understood, the incoherent…
We consider the Efimov trimer theory as a possible framework to explain recently observed losses by inelastic three-body collisions in a three-hyperfine-component ultracold mixture of lithium 6. Within this framework, these losses would…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm$^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is…
The method of group theory is applied to investigate the ground and the excited states of the triton and helium nuclei by using the translation invariant shell model with basis functions corresponding to even number of quanta of excitations…
The equilibrium geometry, harmonic frequency and dissociation energy of lanthanum monochloride have been calculated at B3LYP, MP2, QCISD(T) levels with energy-consistent relativistic effective core potentials. The possible electronic state…
The angular distribution and linear polarization of the fluorescence light following the resonant photoexcitation is investigated within the framework of the density matrix and second-order perturbation theory. Emphasis has been placed on…
Electron momentum density and Compton profiles in Lithium along $<100 >$, $<110>$, and $<111>$ directions are calculated using Full-Potential Linear Augmented Plane Wave basis within generalized gradient approximation. The profiles have…
The ground state of 2D electrons in high magnetic field is studied by the density matrix renormalization group method. The ground state energy, excitation gap, and pair correlation functions are systematically calculated at various fillings…
Hyperfine structure of the ground $2^{2}S-$states of the three-electron atoms and ions is investigated. By using our recent numerical values for the doublet electron density at the atomic nucleus we determine the hyperfine structure of the…