Related papers: Studies of Lanthanides 6s Ionization Energy
The spin-half pyrochlore Heisenberg antiferromagnet (PHAF) is one of the most challenging problems in the field of highly frustrated quantum magnetism. Stimulated by the seminal paper of M.~Planck [M.~Planck, Verhandl. Dtsch. phys. Ges.…
The degrees of the localization and hybridization of the valence $f$ states/covalency of the chemical bonding in actinide and lanthanide dioxides were investigated using the atomic, crystal-field multiplet and Anderson impurity model (AIM)…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
A variant of White's density matrix renormalisation group scheme which is designed to compute low-lying energies of one-dimensional quantum lattice models with a large number of degrees of freedom per site is described. The method is tested…
We present results of exact diagonalizations of the isotropic antiferromagnetic S=1 Heisenberg chain by the Lanczos method, for finite rings of up to N=22 sites. The Haldane gap G(N) and the ground state energy per site e(N) converge, with…
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,…
We have investigated energies, magnetic dipole hyperfine structure constants ($A_{hyf}$) and electric dipole (E1) matrix elements of a number of low-lying states of the triply ionized tin (Sn$^{3+}$) by employing relativistic…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
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 have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We present a method of filter diagonalization for shell-model calculations. This method is based on the Sakurai and Sugiura (SS) method, but extended with help of the shifted complex orthogonal conjugate gradient (COCG) method. A salient…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdScO3, TbScO3, and DyScO3. X-ray photoelectron…
The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…
A set of weakly interacting spin-1/2 Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely represents the physics of a dilute gas of two-component…
Spin effects in high energy fragmentation processes can provide us with important information on hadronization mechanisms and spin structure of hadrons. It can in particular give new tests to the hadronization models. In this talk, we make…
Metastable levels in rhodium-like ions with the ground configuration $4p^{6}4d^{9}$ and the excited configurations $4p^{6}4d^{8}4f$ and $4p^{5}4d^{10}$ are investigated. The {\sl ab initio} calculations of the level energies, radiative…
Accurate and efficient theoretical descriptions of lanthanide systems based on ab initio electronic structure theory remain highly challenging due to the complex interplay of strong electronic correlation and significant relativistic…
A remarkably large magnetic anisotropy energy of 305 K is computed by quantum chemistry methods for divalent Fe$^{2+}$ $d^6$ substitutes at Li-ion sites with $D_{6h}$ point-group symmetry within the solid-state matrix of Li$_3$N. This is…