相关论文: Calculation of hyperfine structure constants for y…

Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…

A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's…

We have performed HNC calculations for dense beryllium plasma as studied experimentally using x-ray Thomson scattering, recently. We treated non-equilibrium situations with different electron and ion temperatures which are relevant in…

The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…

The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…

A practical high-accuracy relativistic method of atomic structure calculations for univalent atoms is presented. The method is rooted in the coupled-cluster formalism and includes non-perturbative treatment of single and double excitations…

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…

A recently developed version of the configuration interaction (CI) method for open shells with a large number of valence electrons has been used to study two heavy atoms, californium (Cf, Z= 98) and einsteinium (Es, Z= 99). Motivated by…

In this paper, we present a theoretical study of a two-component Bose-Einstein condensate composed of Ytterbium (Yb) isotopes in a three dimensional anisotropic harmonic potential. The condensate consists of a mixture of…

We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…

The structure of self-bound one-dimensional droplets containing a mixture of Ytterbium fermionic isotopes ($^{173}$Yb, $^{171}$Yb) is calculated by means of a diffusion Monte Carlo technique. We considered only balanced setups in which all…

We perform accurate calculations of energy levels as well as fine and hyperfine splittings of the lowest $^{1,3}\!P_J$, $^{3}\!S_1$, $^{3}\!P^e_J$, and $^{1,3}\!D_J$ excited states of the $^9$Be atom using explicitly correlated Gaussian…

In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…

Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Different cases for Zr-Nb alloys with unit cells having BCC and HCP structures are…

We demonstrate a technique for frequency measurements of UV transitions with sub-MHz precision. The frequency is measured using a ring-cavity resonator whose length is calibrated against a reference laser locked to the $D_2$ line of…

In this Letter, we present mass-ratio measurements on highly charged Yb$^{42+}$ ions with a precision of $4\times 10^{-12}$ and isotope-shift measurements on Yb$^{+}$ on the $^{2}$S$_{1/2}$ $\to$ $^{2}$D$_{5/2}$ and $^{2}$S$_{1/2}$ $\to$…

Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a…

Large-scale relativistic configuration-interaction method combined with many-body perturbation theory is consistently applied to calculations of the energy levels of the ground and inner-L-shell excited states of berylliumlike ions in the…

Electronic structures of the quantum critical superconductor beta-YbAlB4 and its polymorph alpha-YbAlB4 are investigated by using bulk-sensitive hard x-ray photoemission spectroscopy. From the Yb 3d core level spectra, the values of the Yb…