相关论文: Calculation of two-centre two-electron integrals o…
This work concerns \emph{ab initio} calculations of the complete potential energy curve and spectroscopic constants for the ground state $X^1\Sigma_g^+$ of the beryllium dimer, Be$_2$. High accuracy and reliability of the results is one of…
We report state-of-the-art ab initio calculations of the potential energy curve for the $a^3\Sigma_u^+$ state of the lithium dimer conducted to achieve spectroscopic accuracy ($<$1cm$^{-1}$) without any prior adjustment to fit the…
In this paper we consider calculation of two-centre exchange integrals over Slater-type orbitals (STOs). We apply the Neumann expansion of the Coulomb interaction potential and consider calculation of all basic quantities which appear in…
We consider a bilayer setup with two parallel planes of cold fermionic polar molecules when the dipole moments are oriented perpendicular to the planes. The binding energy of two-body states with one polar molecule in each layer is…
Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain $[LiH]_{\infty}$ and beryllium hydride $[Be_{2}H_{4}]_{\infty}$. First, employing a Wannier-function-based approach, the…
In this paper, which constitutes the first part of the series, we consider calculation of two-centre Coulomb and hybrid integrals over Slater-type orbitals (STOs). General formulae for these integrals are derived with no restrictions on the…
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…
Binding energies of the $^3P_0$ and $^3P_2$ levels of the $1s^2\,2s\,2p$ electron configuration in berylliumlike xenon are rigorously evaluated using ab initio QED approach. All relevant one- and many-electron QED contributions are…
Since the '30s the interatomic potential of the beryllium dimer Be$_2$ has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be$_2$ along its dissociation path is a difficult problem…
Ab initio QED calculations of the ground-state binding energies of berylliumlike ions are performed for the wide range of the nuclear charge number: Z=18-96. The calculations are carried out in the framework of the extended Furry picture…
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…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
We perform relativistic configuration-interaction calculations of the energy levels of the low-lying and core-excited states of beryllium-like iron, Fe$^{22+}$. The results include the QED contributions calculated by two different methods,…
Jellium model achieved great success in predicting stable clusters with closed electronic shells and zero spin. In order to explain the stability of open shell clusters, it is necessary to consider the case of non-degenerate energy levels.…
Ionization energies for the ground state of berylliumlike ions with nuclear charge numbers in the range Z=16-96 are rigorously evaluated. The calculations merge the ab initio QED treatment in the first and second orders of the perturbation…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
The beginning of the application of the method of interacting configurations in the complex number representation to the compound atomic systems has been presented. The spectroscopic characteristics of the Be atom in the problem of the…
This review outlines the main results which show the dual nature of the chemical bond in diatomic beryllium molecule in the ground $X^1\Sigma_g^+$ state. It has been shown that the beryllium atoms are covalently bound at low-lying…
The method of evaluation outlined in a previous work has been utilized here to evaluate certain other three- electron and four- electron atomic integrals involving s Slater-type orbitals and exponential correlation with unlinked $r_{ij}$'s.…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…