Giant nonlocal lossless permittivity at optical frequencies.

We show how to achieve a giant permittivity combined with negligible losses in both the visible and the near-IR for composites made of alternating layers of plasmonic and gain materials as the electric field is directed normally to the layers. The effects of nonlocality are taken into account that makes the method quite realistic. Solving the dispersion equation for eigenmodes of an infinite layered composite, we show that both propagating and nonpropagating modes can be excited, that leads to the realization of a giant nonlocal permittivity. Both phase and group velocities for the propagating eigenmode have been calculated showing that slow light can be achieved in the system under study. The results obtained open new possibilities for designing nanolaser, slow-light, superresolution imaging devices, etc.

Derivative discontinuity with localized Hartree-Fock potential.

The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and having the correct -1/r asymptotics. In this paper we extend the localized Hartree-Fock potential to fractional particle numbers and observe that it yields derivative discontinuities in the energy as required by the exact theory. The discontinuities are numerically close to those of the computationally more demanding Hartree-Fock method. Our potential enjoys a "direct-energy" property, whereby the energy of the system is given by the sum of the single-particle eigenvalues multiplied by the corresponding occupation numbers. The discontinuities c↑ and c↓ of the spin-components of the potential at integer particle numbers N↑ and N↓ satisfy the condition c↑N↑ + c↓N↓ = 0. Thus, joining the family of effective potentials which support a derivative discontinuity, but being considerably easier to implement, the localized Hartree-Fock potential becomes a powerful tool in the broad area of applications in which the fundamental gap is an issue.

Low-energy dielectric screening in Pd and PdHx systems.

Modifications in dielectric properties of palladium upon absorption of hydrogen are investigated theoretically in the low-energy (0-2 eV) region. The calculations were performed with full inclusion of the electronic band structure obtained within a self-consistent pseudopotential approach. In particular, we trace the evolution of the acoustic-like plasmon (AP) found previously in clean Pd with increasing hydrogen concentration. It exists in PdHx up to the hydrogen content x corresponding to the complete filling of the 4d Pd-derived energy bands because of the presence of two kinds of carriers at the Fermi surface. At higher H concentration the AP disappears since only one kind of carrier within the sp-like energy band exists at the Fermi level. Additionally, we investigate the spatial distribution inside the crystal of a potential caused by a time-dependent external perturbation and observe drastic modifications in the screening properties in the PdHx systems with energy and with hydrogen concentration.

Optics of semiconductors from meta-generalized-gradient-approximation-based time-dependent density-functional theory.

We calculate the optical spectra of silicon, germanium, and zinc blende semiconductors in the adiabatic time-dependent density-functional formalism, making use of kinetic energy density-dependent [meta-generalized-gradient-approximation (GGA)] exchange-correlation functionals. We find excellent agreement between theory and experiment. The success of the theory on this notoriously difficult problem is traced to the fact that the exchange-correlation kernel of meta-GGA supports a singularity of the form α/q(2) (where q is the wave vector and α is a constant), whereas previously employed approximations (e.g., local-density and generalized gradient approximations) do not. Thus, the use of the adiabatic meta-GGA opens a new path for handling the extreme nonlocality of the time-dependent exchange-correlation potential in solid-state systems.

Communications: On the relation between the scalar and tensor exchange-correlation kernels of the time-dependent density-functional theory.

The scalar f(xc) and tensor f(xc) exchange-correlation (xc) kernels are key ingredients of the time-dependent density functional theory and the time-dependent current density functional theory, respectively. We derive a comparatively simple relation between these two kernels under the assumption that the dynamic xc can be considered "weak." A calculation of the frequency-dependent dielectric function of silicon using this relation in conjunction with Vignale-Kohn f(xc) demonstrates a potential of our method to account for the dynamic many-body effects within the rigorous scheme of time-dependent density functional theory. Our formula provides a bridge between the scalar f(xc), which directly enters many applications, and the tensor f(xc) which, due to its locality in space, is much easier to approximate.

Exact dynamical exchange-correlation kernel of a weakly inhomogeneous electron gas.

The dynamical exchange-correlation kernel f{xc} of a nonuniform electron gas is an essential input for the time-dependent density-functional theory of electronic systems. The long-wavelength behavior of this kernel is known to be of the form f{xc}=alpha/q{2} where q is the wave vector and alpha is a frequency-dependent coefficient. We show that in the limit of weak nonuniformity the coefficient alpha has a simple and exact expression in terms of the ground-state density and the frequency-dependent kernel of a uniform electron gas at the average density. We present an approximate evaluation of this expression for Si and discuss its implications for the theory of excitonic effects.

Resolving the wave vector and the refractive index from the coefficient of reflectance.

We resolve the existing controversy concerning the selection of the sign of the normal-to-the-interface component of the wave vector k(z) of an electromagnetic wave in an active (gain) medium. Our method exploits the fact that no ambiguity exists in the case of a film of the active medium, since its coefficient of reflectance is invariant under the inversion of the sign of k(z). Then we show that the limit of the infinite film thickness determines a unique and physically consistent choice of the wave vector and the refractive index. Important practical implications of the theory are identified and discussed.