Related papers: Studies of Er ionization energy
A new version of a Hartree-Fock program is presented that includes extensions for partially filled f-subshells. The program allows the calculation of term dependent Hartree-Fock orbitals and energies in LS coupling for configurations with…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
Hyperspherical partial wave theory has been applied here in a new way in the calculation of the triple differential cross sections for the ionization of hydrogen atoms by electron impact at low energies for various equal-energy-sharing…
We introduce a microscopic approach for calculating the excitation energies of systems formed during heavy-ion collisions. The method is based on time-dependent Hartree-Fock (TDHF) theory and allows the study of the excitation energy as a…
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…
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…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
By using an algebraic diagonalization method, the XYZ Heisenberg antiferromagnetics under an external magnetic field is studied in the framework of spin-wave theory. The energy eigenstates are shown to be squeezed number states and the…
Based on the Korringa-Kohn-Rostoker Green's function technique we present a computational scheme for calculating the electronic structure of layered systems with homogeneous spin-spiral magnetic state. From the self-consistent…
We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock (SLHF) exchange potential…
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 theoretically study multiphoton ionization of Mg in the circularly as well as the linearly polarized laser fields. Specifically two-, three-, and four-photon ionization cross sections from the ground and first excited states are…
The equations of state of spin-polarized nuclear matter and pure neutron matter are studied in the framework of the Brueckner-Hartree-Fock theory including a three-body force. The energy per nucleon $E_A(\delta)$ calculated in the full…
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…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an $s, p,$ and $d$ atomic orbital basis set…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…