Related papers: Ionization potentials and electron affinity of oga…
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
Formulas for the contribution of the conduction electrons to the polarization and magnetization are derived for disordered systems and within a one-particle framework. These results generalize known formulas for Bloch electrons and the…
The influence of nuclear polarization on the bound-electron $g$ factor in heavy hydrogenlike ions is investigated. Numerical calculations are performed for the K- and L-shell electrons taking into account the dominant virtual nuclear…
We have investigated energies and spectroscopic properties such as lifetimes, $g_J$ factors, and hyperfine structure constants of the neutral atoms P through Mc belonging to Group-15, singly ionized atoms S$^+$ through Lv$^+$ of Group-16…
On the basis of the perturbation expansion for electron gas energy in the third order to the electron-ion potential the pair and irreducible three-ion interaction potentials in metallic hydrogen are calculated. The irreducible potential of…
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…
This paper is concerned with the Schr\"odinger equation for atoms and ions with N=1 to 10 electrons. In the asymptotic limit of large nuclear charge $Z$, we determine explicitly the low-lying energy levels and eigenstates. The asymptotic…
This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on…
Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the…
The indirect nuclear spin-spin coupling tensor, $\mathbf J$, between mercury nuclei in Hg-containing systems can be of the order of few kHz and one of the largest measured. We conduct an analysis of the physics behind the electronic…
A large number of R-matrix calculations of electron impact excitation for heavy elements (Z > 70) have been performed in recent years for applications in fusion and astrophysics research. With the expanding interest in heavy ions due to…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
The nuclear recoil effect on the $^2 P_{3/2}$-state $g$ factor of B-like ions is calculated to first order in the electron-to-nucleus mass ratio $m/M$ in the range $Z=18$--$92$. The calculations are performed by means of the $1/Z$…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
This work presents accurate {\it ab initio} investigations of various spectroscopic properties of a few Li-like ions in presence of a plasma environment within the Debye screening potential. The coupled-cluster theory in the relativistic…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
The global picture of the Higgs potential in the bottom-up approach is still unknown. A large deviation as big as O(1) fluctuations of the Higgs self couplings is still a viable option for the New Physics. An interesting New Physics…
Formulas and expectation values which are need to determine the lowest-order QED corrections ($\sim \alpha^3$) and corresponding recoil (or finite mass) corrections in the two-electron helium-like ions are presented. Other important…