Related papers: First Principles Calculations to Study the Equilib…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…
We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2). We obtain the energies within many-body expansion (MBE) as well as using periodic boundary…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
The ground and a few excited states of the carbon atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35 10^9 T. With increasing field strength…
Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of $^{16}$O$_3$ were determined using a previously-developed efficient approach, which combines hyperspherical coordinates and a complex absorbing…
The ground-state Hartree-Fock (HF) wavefunction of the Hooke's atom is not known in closed form, contrary to the exact solution. The single HF orbital involved has thus far been studied using expansion techniques only, leading to slightly…
After some introductory comments relating to antiferromagnetism of crystalline O_2, and brief remarks on the geometry of ozone, Hartree-Fock (HF) theory plus second-order Moller-Plesset (MP2) corrections are used to predict the nuclear…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
Accurate ab initio calculations of the energy levels of the superheavy elements Z=112 are presented. Relativistic Hartree-Fock and configuration interaction methods are combined with the many-body perturbation theory to construct the…
Ozone (O3) is a triatomic molecule of central importance in the chemistry and physics of the Earth's and other planetary atmospheres. Beyond its environmental significance, a detailed understanding of the electronic structure and ionization…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
Using the multipolar expansion of the electrostatic energy, we have characterized the asymptotic interactions between an oxygen atom O$(^3P)$ and an oxygen molecule O$_2(^3\Sigma_g^-)$, both in their electronic ground state. We have…
We present calculations of ground state properties of spherical, doubly closed-shell nuclei from $^{16}$O to $^{208}$Pb employing the techniques of many-body perturbation theory using a separable density dependent monopole interaction. The…
Highly accurate variational calculations, based on a few-parameter, physically adequate trial function, are carried out for the hydrogen molecule \hh in inclined configuration, where the molecular axis forms an angle $\theta$ with respect…
We investigate the stability of $N$-soliton molecules in dispersion-managed optical fibers with focus on the recently realized 2- and 3-soliton molecules. We calculate their binding energy using an averaged nonlinear Schr$\rm{\ddot…
We compute the isotope shifts of the \emph{total} electron binding energy of neutral atoms and singly charged ions up to element $Z=120$, using relativistic Hartree-Fock method including the Breit interaction. Field shift coefficients are…