Smooth, highly accurate analytical representations of Fermi–Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation (LDA), generalized gradient approximation (GGA), and fourth-order gradient expansion of the non-interacting free energy as well as in the LDA and second-orde...

Vignale and Kohn have recently formulated a local density approximation to the time-dependent linear response of an inhomogeneous electron system in terms of a vector potential for exchange and correlation. The vector potential depends on the induced current density through spectral kernels to be evaluated on the homogeneous electron gas. After a brief review of their theory, the case of inhomo...

The electronic structure of V2O3 thin films is studied by means of the augmented spherical wave method as based on density functional theory and the local density approximation. We establish that the effects of charge redistribution, induced by the vacuum interface, in such films are restricted to a very narrow surface layer of ≈15Å thickness. As a consequence, charge redistribution can be rule...

A systematic construction of the energy-density functional within the local density approximation is presented. The Hartree-Fock equations corresponding to such a functional are solved in case of rotating superde-formed nuclei. The identical bands in 152 Dy, 151 Tb, and 150 Gd are investigated and the time-odd components in the rotating mean field are analyzed.

We present an optical conductivity of EuB6 over a wide range 2 meV–5.5 eV from reflectivity and ellipsometry measurements. Upon the ferromagnetic transition at Tc=15.5 K, interband transition 1 decreases below =3.3 eV and the lost spectral weight is transferred to the Drude 1 at 0.33 eV. Further a high-energy optical peak at around 4 eV exhibits a large splitting below Tc. We explain these high...

Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H- ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact exchange yields an excellent approximation to the ground-state Kohn-Sham potential, while the adiabatic local density approximation yields good singlet and triplet phase s...

We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by nonempirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in p...