Related papers: Potential energy surface of the 2A' Li2+Li doublet…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
The rapid development of experimental techniques to produce ultracold alkali molecules opens the ways to manipulate them and to control their dynamics using external electric fields. A prerequisite quantity for such studies is the knowledge…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
The B(E2) value for the decay of the 2+_1 state in 16C to ground has been the subject of much discussion. Analyses assuming a simple model of two neutrons coupled to a 14C core of the available data, which extend over an order of…
We calculate the ground state energies of a system of two dipolar fermions trapped in a harmonic oscillator potential. The dipoles are assumed to be aligned parallel to each other. We perform the calculations of ground state energy as a…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the A^1\Sigma_u^+, c^3\Pi_u, and a^3\Sigma_u^+ manifold of the strontium dimer, the spin-orbit and nonadiabatic…
The potential curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the ground state of the Ca2 molecule are calculated with the help of the generalized relativistic effective core potential method…
The rigorous QED evaluation of the one- and two-photon exchange corrections to the ground-state hyperfine splitting in Li-like ions is presented for the wide range of nuclear charge number $Z= 7 - 82$. The calculations are carried out in…
Lithium (Li) plating on graphite is a significant degradation mechanism in Li-ion batteries. While numerous experimental techniques have been used to study Li plating in laboratory cells, investigations of commercial high-energy cells often…
We numerically solve the electron-hole relative wave function of interlayer excitons in bilayer transition metal dichalcogenides, taking into account the screening effects from both the constituent transition metal dichalcogenides layers…
Relying on the redefined vacuum state approach, and based on one-particle three-loop Feynman diagrams, partial third-order interelectronic corrections to the valence electron energy shift are investigated in Li-like ions. The idea is to…
The interaction of an $\eta$-meson with two nucleons is studied within a three-body approach. The major features of the $\eta NN$-system in the low-energy region are accounted for by using a s-wave separable ansatz for the two-body $\eta…
The correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band…
We report \textit{ab initio} calculations of the X $^2 \Sigma_{u}^+$, A $^2\Pi_u$ and B $^2 \Sigma_{g}^+$ states of the Ca$_{2}^+$ dimer. All electron CAS+MRCI calculations are performed for the X $^2 \Sigma_{u}^+$ and B $^2 \Sigma_{g}^+$…
In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which determines peculiar light-emitting properties. Motivated by the…
We show that the numerical results contained in a recent paper are affected by a non optimal implementation of the methods which have been used to obtain these results. A careful analysis done using the Rayleigh-Ritz method provides a…
Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon…
The dissociative ionization of $H_2^+$ in a linearly polarized, 400 nm laser pulse is simulated by solving a three-particle time-dependent Schr\"odinger equation in full dimensionality without using any data from quantum chemistry…
We investigate the energy levels of heteronuclear alkali metal dimers in levels correlating with the lowest rotational level of the ground electronic state, which are important in efforts to produce ground-state ultracold molecules. We use…