Related papers: Paired Orbitals for Different Spins equations
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
The recently proposed differential homotopy approach to the analysis of nonlinear higher spin theory is developed. The Ansatz is extended to the form applicable in the second order of the perturbation theory and general star-multiplication…
Odd-parity spin-splitting plays a central role in spintronics and unconventional superconductivity, yet its microscopic realization in collinear magnetic systems remains elusive. We propose a general symmetry-based strategy for realizing…
This paper presents symmetry classes of the Hartree-Fock (HF) solutions of spin and orbital ordered states in a t_{2g} Hubbard model on a two-dimensional square lattice. Using a group theoretical bifurcation theory of the Hartree Fock…
The local form of higher-spin equations found recently to the second order [1] is shown to properly reproduce the anticipated $AdS/CFT$ correlators for appropriate boundary conditions. It is argued that consistent $AdS/CFT$ holography for…
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…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
Broken spatial inversion symmetry in spin-orbital coupled systems leads to a mixing between orbitals with different parity, which results in unusual electronic structures and transport properties. We theoretically investigate the…
Following recent intensive studies on altermagnetism(ALM) characterized by non-relativistic even-parity spin splitting, realizing unconventional odd-parity magnetism has also attracted increasing interest. Here, using symmetry arguments…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
A complete analysis of classical periodic orbits (POs) and their bifurcations was conducted in spherical harmonic oscillator system with spin-orbit coupling. The motion of the spin is explicitly considered using the spin canonical variables…
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the…
Realizing odd-parity, time-reversal-preserving, non-relativistic spin splitting is a central goal for spintronics applications. We propose a group-theory-based microscopic framework to induce odd-parity spin splitting from coplanar…
We investigate theoretically spin and orbital pseudospin magnetic properties of a molecular orbital in parabolic and elliptic double quantum dots (DQDs). In our many body calculation we include intra- and inter-dot electron-electron…
We propose the sublattice currents as a feasible route to odd-parity altermagnetism (ALM), where nonrelativistic collinear spin splitting occurs in the bands as an odd function of momentum. In contrast to previously classified ALMs, the…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
The 2(2s+1)-component relativistic basis spinors for the arbitrary spin particles are established in position, momentum and four-dimensional spaces, where s=0,1 / 2,1, 3 / 2, 2, ... . These spinors for integral- and half-integral spins are…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
The pseudo-spin symmetry (PSS) is investigated in the density-dependent relativistic Hartree-Fock theory by taking {the} doubly magic nucleus $^{132}$Sn as a representative. It is found that the Fock terms bring significant contributions to…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…