Related papers: Density functional theory of spin-polarized disord…
Modifications of spin-splitting dispersion relations and density of states for electrons in non-symmetric heterostructures under in-plane magnetic field are studied within the envelope function formalism. Spin-orbit interactions, caused by…
We derive a general relation between correlators of density of states fluctuations and density response functions. It applies equally to quantum chaotic systems of pure symmetry (unitary, orthogonal, and symplectic) as well as to the…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
We have extended significantly the microscopic description of the fission process by examining a larger set of observables. We extract neutron and proton numbers of fission fragments, their spins and fission fragment relative orbital…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
The ground states of artificial molecules made of two vertically coupled quantum rings are studied within the spin density functional theory for systems containing up to 13 electrons. Quantum tunneling effects on the electronic structure of…
We revisit the theory of magnetoresistance for a system of nanoscopic magnetic granules in metallic matrix. Using a simple model for the spin dependent perturbation potential of the granules, we solve Boltzmann equation for the spin…
Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: $E_{\rm xc}[\rho,{\bf m}]$. However, it is also correct to define the functional in terms of the curl of ${\bf…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
Controlling electron spins strongly coupled to magnetic and nuclear spins in solid state systems is an important challenege in the field of spintronics and quantum computation. We show here that electron droplets with no net spin in…
Common density-matrix functionals, the M\"uller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly…
We derive an approximate expression for the Gilbert damping coefficient \alpha_G of itinerant electron ferromagnets which is based on their description in terms of spin-density-functional-theory (SDFT) and Kohn-Sham quasiparticle orbitals.…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
We suggest an approach to account for spatial (composition) and thermal fluctuations in "disordered" magnetic models (e.g. Heisenberg, Ising) with given spatial dependence of magnetic spin-spin interaction. Our approach is based on…
Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar…
The distribution of noncollinear magnetism in an electronic system provides information about the kinetic energy as well as some kinetic energy densities. Two different everywhere-positive kinetic densities related to the…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…