Related papers: Exchange-correlation magnetic fields in spin-densi…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
We study interacting electrons in a periodic potential and a uniform magnetic field ${\bf B}$ taking the spin-orbit interaction into account. We first establish a perturbation expansion for those electrons with respect to the Bloch states…
Over the past few years it has been pointed out that direct inversion of accurate but approximate ground state densities leads to Kohn-Sham exchange-correlation (xc) potentials that can differ significantly from the exact xc potential of a…
A universal mechanism for strong magnetic-field effects of nonmagnetic organic semiconductors is presented. A weak magnetic field (less than hundreds mT) can substantially change the charge carrier hopping coefficient between two…
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crystal momentum added to a ground-state model semiconductor.…
The mutual dependence of spin-dependent conduction and magnetization dynamics of ferromagnets provides the key mechanisms in various spin-dependent phenomena. We compute the response of the conduction electron spins to a spatial and time…
We derive an exact expression for the orbital magnetization of electrons with short-range interactions (such as density-density interactions) in terms of exact zero-frequency response functions of the zero-field system. The result applies…
A density-functional formalism for superconductivity {\em and} magnetism is presented. The resulting relations unify previously derived Kohn-Sham equations for superconductors and for non-collinear magnetism. The formalism, which…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
Strong magnetic field pulses associated with a relativistic electron bunch can imprint switching patterns in magnetic thin films that have uniaxial in-plane anisotropy. In experiments with Fe and FeCo alloy films the pattern shape reveals…
In the framework of density functional theory a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the {\em steady current} as basic variables. We prove that, in a finite…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
The magnetoresistivity tensor of an interacting two-dimensional electron system with a lateral and unidirectional electric or magnetic modulation, in a perpendicular quantizing magnetic field, is calculated within the Kubo formalism. The…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…