Related papers: Ionization potentials and electron affinity of oga…
We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare gas atoms, He-like…
This srudy investigates the influence of relativistic effects on some properties of the halogen group and gold atoms, including their ions. The analysis covers radii, orbital's energy, first and second ionization energies, electron…
The multiconfiguration Dirac-Hartree-Fock method is applied to study the electron affinities of At and its homologous elements Cl, Br, and I. Our method of calculation is validated through the comparison with the available experimental…
Our gargantuan ab initio all-electron fully relativistic Dirac-Fock (DF), nonrelativistic (NR) Hartree-Fock(HF) and Dirac-Fock-Breit-Gaunt(DFBG) molecular SCF calculations for the superheavy octahedral Oganesson hexatenniside OgTs$_6$…
In this paper we have applied the cluster-expansion ansatz for the wave operator \Omega which incorporates the orbital relaxation and correlation effects in an efficient manner. We have used both ordinary and normal ordered cluster operator…
Accurate {\it ab initio} calculations have been carried out to study the valence electron removal energies and oscillator strengths of astrophysically important electromagnetic transitions of quadruply ionized vanadium, $V^{4+}$. Many…
We show that we can predict the first ionization energy of the carbon atom to within 0.872 cm$^{-1}$ of the experimental value. This is an improvement of more than a factor of 6.5 over the preceding best prediction in [Phys. Rev. A 81,…
Fully relativistic approach to evaluate the correlation effects in highly charged ions is presented. The interelectronic-interaction contributions of first and second orders in $1/Z$ are treated rigorously within the framework of…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
We present a general approach within the relativistic coupled-cluster theory framework to calculate exactly the first order wave functions due to any rank perturbation operators. Using this method, we calculate the static dipole and…
The degree of elliptical polarization of intense short laser pulses is shown to be related to the timing of strong-field non-sequential double ionization. Higher ellipticity is predicted to force the initiation of double ionization into a…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
We calculate the spectrum and allowed E1 transitions of the superheavy element Og (Z=118). A combination of configuration interaction (CI) and perturbation theory (PT) is used (Dzuba \textit{et at.} Phys. Rev. A, \textbf{95}, 012503…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear…
We have developed a Fock-space relativistic coupled-cluster theory based method for the calculation of electric dipole polarizability of one-valence atoms and ions. We employ this method to compute the ground-state and spin-orbit coupled…
Within the Hubbard model, the ionization energy and electron affinity of the icosahedral C60 fullerene are calculated in the static fluctuation approximation. A graphical representation of the chemical potential equation is first obtained.…
High-precision QED calculations of the ground-state ionization energies are performed for all boronlike ions with the nuclear charge numbers in the range $16 \leqslant Z\leqslant 96$. The rigorous QED calculations are performed within the…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…