Related papers: Studies of Er ionization energy
The behaviour of ferromagnetic systems with single-ion anisotropies in more than one direction is investigated with many-body Green's function theory generalizing earlier work with uniaxial anisotropies only. It turns out to be of advantage…
Shannon entropy ($S$), R{\'e}nyi entropy ($R$), Tsallis entropy ($T$), Fisher information ($I$) and Onicescu energy ($E$) have been explored extensively in both \emph{free} H atom (FHA) and \emph{confined} H atom (CHA). For a given quantum…
Further development of a previously introduced method for numerically simulating magnetic spin waves is presented. Together with significant improvements in speed, the method now allows one to calculate the energy absorbed by the various…
We present here the results of calculations of photoelectrons' angular anisotropy and spin-polarization parameters for a number of semi-filled shell atoms. We consider ionization of outer or in some cases next to the outer electrons in a…
In this manuscript we provide an outline of the numerical methods used in implementing the density constrained time-dependent Hartree-Fock (DC-TDHF) method and provide a few examples of its application to nuclear fusion. In this approach,…
The time-dependent complete-active-space self-consistent-field (TD-CASSCF) method for the description of multielectron dynamics in intense laser fields is presented, and a comprehensive description of the method is given. It introduces the…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
The reorientation of the magnetization of a ferromagnetic monolayer is calculated with the help of many-body Green's function theory. This allows, in contrast to other spin wave theories, a satisfactory calculation of magnetic properties…
Using semiclassical perturbation approach in impact approximation, we have calculated Stark widths for 32 spectral lines of doubly charged argon (Ar III). Oscillator strengths are calculated using Hartree-Fock method with relativistic…
Momentum-space approach to calculation of one-electron energies and wave functions proposed initially by Fock for a hydrogen atom and considered later by Shibuya, Wulfman, and Koga for diatomic molecules is applied to clusters composed of…
The spin-resolved electronic energy band spectra, as well as partial and total density of electronic states of the crystal AlN, doped with Cr, Mn and Fe, have been evaluated within the projector augmented waves (PAW) approach by means of…
We derive the photoionisation cross section in dipole approximation for many-electron atoms and ions for neutron star magnetic field strengths in the range of 10^7 to 10^9 T. Both bound and continuum states are treated in adiabatic…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
The multiconfigurational time-dependent Hartree-Fock method (MCTDHF) is applied for simulations of the two-photon ionization of Helium. We present results for the single- and double ionization from the groundstate for photon energies in the…
Large-scale calculations of atomic structures and radiative properties have been carried out for singly, doubly- and trebly ionized cerium. For this purpose, the purely relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method was…
L\"owdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G.Gaigalas, S.Fritzsche and I.P.Grant, CPC 139 (2001) 263], the new version…
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…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…