Related papers: Non-perturbative calculation of orbital- and spin …
We report results of ab initio calculation of the spin-rotational Hamiltonian parameters including P- and P,T-odd terms for the BaF molecule. The ground state wave function of BaF molecule is found with the help of the Relativistic…
In a many-spin approach that takes account of the internal structure, microscopic interactions and single-site anisotropies, we investigate the effect of spin non-collinearities induced by the boundary and surface anisotropy on the…
We present the first quantum mechanical study of hyperfine effects in the rotational cluster states of a symmetric triatomic molecule H$_2$S. Rotational clusters arise from spontaneous symmetry breaking induced by high-angular-momentum…
The results of calculations of nuclear magnetic resonance (NMR) parameters for the lead halides is reported in this paper. The results are obtained by using four-component methods. The use of the nonrelativistic L\'evy-Leblond Hamiltonian…
The skin effect, where bulk modes collapse into boundary modes, is a key phenomenon in topological non-Hermitian systems, has been predominantly studied in spinless systems. Recent studies illustrate the magnetic suppression of the…
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic…
We investigate the sensitivities of searches for exotic spin-dependent interactions between the polarized nuclear spins of $^3$He and the particles of unpolarized or polarized solid-state masses using the frequency method and the resonance…
The splitting of single-particle energies between spin-orbit partners in nuclei is examined in the framework of different self-consistent approachs, non-relativistic as well as relativistic. Analytical expressions of spin-orbit potentials…
Systematic calculations of ground-state spin and parity of odd-mass nuclei have been performed within the Hartree--Fock--BCS (HFBCS) approach and the Finite-Range Droplet Model for nuclei for which experimental data are available. The…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
We extend a previously developed model for the Stark resonances of the water molecule. The method employs a partial-wave expansion of the single-particle orbitals using spherical harmonics. To find the resonance positions and decay rates,…
Evolutions of single-particle energies and Z=64 sub-shell along the isotonic chain of N=82 are investigated in the density dependent relativistic Hartree-Fock (DDRHF) theory in comparison with other commonly used mean field models such as…
The modified Dirac-Pauli equations, which is entered by means of ${\gamma_5}$-mass extension of Hamiltonian operators, are considered. We also take into account the interaction of fermions with the intensive homogenous magnetic field…
An extended, spinless Falicov-Kimball model in the presence of perpendicular magnetic field is investigated employing Hartree-Fock self-consistent mean-field theory in two dimensions. In the presence of an orbital field the…
The exact Foldy-Wouthuysen Hamiltonian is derived for a pointlike spin-1 particle with a normal magnetic moment in a nonuniform magnetic field. For a uniform magnetic field, it is exactly separated into terms linear and quadratic in spin.…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
The time-dependent Hartree-Fock equation is solved by the Wigner Function Moments method taking into account spin degrees of freedom. Energies and reduced transition probabilities of $K^\pi=0^-$, $1^-$ and $2^-$ excitations are calculated…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
The modified Dirac-Pauli equations, which are introduced by means of ${\gamma_5}$-mass factorization of the ordinary Klein-Gordon operator, are considered. We also take into account the interaction of fermions with the intensive homogenous…