Related papers: Non-perturbative calculation of orbital- and spin …
We develop a new method of implementing the Hartree-Fock calculations. A class of Gaussian bases is assumed, which includes the Kamimura-Gauss basis-set as well as the set equivalent to the harmonic-oscillator basis-set. By using the…
Among the possible types of magnetic dipole interactions in molecular systems, couplings between nuclear motion and the nuclear spin have probably received the least attention in molecular spectroscopy. Although very small in comparison to…
The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
Eigenvalue-type equations for Lowdin-Amos-Hall spin-paired (corresponding) orbitals are developed to provide an alternative to the standard spin-polarized Hartree-Fock or Kohn-Sham equations. Obtained equations are non-canonical…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
A theoretical study of spin dynamics in non-relativistic particle beams with interacting angular momenta traversing static, spatially varying magnetic fields is presented. The computational framework evaluates sinusoidal magnetic field…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
The Aharonov-Bohm effect including spin-noncommutative effects is considered. At linear order in $\theta$, the magnetic field is gauge invariant although spatially strongly anisotropic. Despite this anisotropy, the Schr\"odinger-Pauli…
We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the…
We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the…
The Brueckner--Hartree--Fock formalism is applied to study spin polarized neutron matter properties. Results of the total energy per particle as a function of the spin polarization and density are presented for two modern realistic…
Characterizing the anisotropic structure in noncollinear antiferromagnets is essential for antiferromagnetic spintronics. In this work, we provide a microscopic theory linking the anisotropy effects induced by the rigid-body rotation of…
The spin-dependent trial wave functions with rotational symmetry are introduced to describe rotating Wigner molecular states with spin degree of freedom in four- and five-electron quantum dots under magnetic fields. The functions are…
The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and…
For certain non-magnetic solids with low symmetry the occurrence of spin-polarized longitudinal currents is predicted. These arise due to an interplay of spin-orbit interaction and the particular crystal symmetry. This result is derived…
We report on a study of the charged-skyrmion or spin-texture excitations which occur in quantum Hall ferromagnets near odd Landau level filling factors. Particle-hole symmetry is used to relate the spin-quantum numbers of charged particle…
Nuclear-spin-dependent (NSD) parity violating effects are studied for a number of diatomic molecules using relativistic Hartree-Fock and density functional theory and accounting for core polarization effects. Heavy diatomic molecules are…