Related papers: Natural orbital functional for multiplets
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
Using the method of superbosonization we consider a model of a random magnetic field (RMF) acting on both orbital motion and spin of electrons in two dimensions. The method is based on exact integration over one particle degrees of freedom…
The spectral properties of itinerant 2D systems with (nearly) ferromagnetic ground state are studied within the spin-fermion and the classical s-d exchange models. While the former model describes the effect of collective magnetic…
Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…
The coupled nonlinear coordinate and spin dynamics of an electron in a double quantum dot with spin-orbit interaction is studied semiclassically. The system is driven by an electric field with the frequency matching the orbital or the…
The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add static correlation to DFT. In our…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
Spin accumulation is a crucial but imprecise concept in spintronics. In metal-based spintronics it is characterized in terms of semiclassical distribution functions. In semiconductors with a strong spin-orbit coupling the spin accumulation…
Three- and two-level mixing models are proposed to understand the doubling of states at the same spin and parity in triaxially-deformed atomic nuclei with odd numbers of protons and neutrons. The Particle-Rotor Model for such nuclei is…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
To efficiently manipulate magnetism is a key physical issue for modern condensed matter physics, which is also crucial for magnetic functional applications. Most previous relevant studies rely on the tuning of spin texture, while the spin…
By applying dynamical mean-field theory in combination with exact diagonalization at zero temperature to a half-filled Hubbard model with two orbitals having distinct noninteracting densities of states, we show that an orbital selective…
Focusing on the efficient probe and manipulation of single-particle spin states, we investigate the coupled spin and orbital dynamics of a spin 1/2 particle in a harmonic potential subject to ultrastrong spin-orbit interaction and external…
We consider properties of a two-dimensional electron system in a random magnetic field. It is assumed that the magnetic field not only influences orbital electron motion but also acts on the electron spin. For calculations, we suggest a new…
Dynamic spin correlation function of the $S=1/2$ antiferromagnetic spin chain with alternating nearest neighbor and competing next nearest neighbor interactions is studied using the numerical diagonalization method. We find characteristics…
We present a new model for the study of spin-orbit coupling in interacting quasi-one-dimensional systems and solve it exactly to find the spectral properties of such systems. We show that the combination of spin-orbit coupling and…
In many of the approximate functionals in one-body reduced density matrix (1RDM) functional theory, the approximate two-body reduced density matrix (2RDM) in the natural orbital representation only depends on the natural occupation numbers.…
Achieving control over the electron spin in quantum dots (artificial atoms) or real atoms promises access to new technologies in conventional and in quantum information processing. Here we review our proposal for quantum computing with…
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…