Hybrid density-functional theory and the insulating gap of UO2

We report the first calculations carried out with a periodic boundary condition code capable of examining hybrid density-functional theory (DFT) for f-element solids. We apply it to the electronic structure of the traditional Mott insulator UO2, and find that it correctly yields an antiferromagnetic insulator as opposed to the ferromagnetic metal predicted by the local spin density and generalized gradient approximations. The gap, density of states, and optimum lattice constant are all in good agreement with experiment. We stress that this results from the functional and the variational principle alone. We compare our results with the more traditional approximations.     

Spontaneous decay rates in active waveguides

We present a new method of measuring the guided, radiated, and total decay rates in uniform waveguides. It is also shown theoretically that large modifications of the total decay rate can be achieved in realistic erbium-doped fiber amplifiers and erbium-doped waveguide amplifiers with effective mode area radii smaller than approximately 1 microm.     

Electrically forced coaxial nanojets for one-step hollow nanofiber design

The outer liquid of a two-liquid coaxial electrified jet is gelled before the onset of natural instabilities to yield hollow nanofibers. By using sol-gel chemistry, innocuous solvents such as glycerol and olive oil, and electrohydrodynamics, it is possible to make such structures in a rather straightforward manner.     

A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems

A finite-temperature linear tetrahedron method for electronic structure calculations of periodic systems is developed. When compared to widely used simple temperature broadening, the number of k points necessary for accurate integration at finite temperatures is reduced. The utility of the method is demonstrated with benchmark calculations on 1D, 2D, and 3D systems.     

Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids

The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters. The exchange and correlation terms respect two paradigms: one- or two-electron densities and slowly varying densities, and so describe both molecules and solids with high accuracy, as shown by extensive numerical tests. This functional completes the third rung of "Jacob's ladder" of approximations, above the local spin density and GGA rungs.     

Groups with two extreme character degrees and their normal subgroups

We study the finite groups for which the set of irreducible complex character degrees consists of the two most extreme possible values, that is, and . We are easily reduced to finite -groups, for which we derive the following group theoretical characterization: they are the -groups such that is a square and whose only normal subgroups are those containing or contained in . By analogy, we also deal with -groups such that is not a square, and we prove that if and only if a similar property holds: for any , either or . The proof of these results requires a detailed analysis of the structure of the -groups with any of the conditions above on normal subgroups, which is interesting for its own sake. It is especially remarkable that these groups have small nilpotency class and that, if the nilpotency class is greater than , then the index of the centre is small, and in some cases we may even bound the order of .

     

Completeness in the set of wavelets

We study the completeness properties of the set of wavelets in . It is well-known that this set is not closed in the unit ball of . However, if one considers the metric inherited as a subspace (in the Fourier transform side) of , we do obtain a complete metric space.

     

Kodaira dimension of holomorphic singular foliations

We introduce numerical invariants of holomorphic singular foliations under bimeromorphic transformations of surfaces. The basic invariant is a foliated version of the Kodaira dimension of compact complex manifolds.The author was supported by CNPq-Brazil in 1998 and Conseil Régional de Bourgogne in 1999.