Test of long-range exchange-correlation kernels of time-dependent density functional theory at surfaces: Application to Si(111)2×1

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Strong excitons in novel two-dimensional crystals: Silicane and germanane

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Reflectivity Anisotropy Spectra of Cu- and Ag- (110) surfaces from {\it ab initio} theory

We are able to disentagle the effects of the intraband and interband parts of the bulk dielectric function on the bare dielectric anisotropy of the surface. We show how the position, sign and amplitude of the structures observed in such spectra depend on the above quantities. The lineshape of all the calculated structures agree very well with the ones observed experimentally for samples treated by suitable surface cleaning. In particular, we reproduce the observed single peak structure of Ag at high energy, found to represent a state of the clean surface different from the one giving the originally observed double peak structure. This results is not reproduced by the 'local field' model.Comment: 4 pages, 3 figures. submitted to Phys. Rev. Let

Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects

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Role of cellulose oxidation in the yellowing of ancient paper

The yellowing of paper on aging causes major aesthetic damages of cultural heritage. It is due to cellulose oxidation, a complex process with many possible products still to be clarified. By comparing ultraviolet-visible reflectance spectra of ancient and artificially aged modern papers with ab initio time-dependent density functional theory calculations, we identify and estimate the abundance of oxidized functional groups acting as chromophores and responsible of paper yellowing. This knowledge can be used to set up strategies and selective chemical treatments preventing paper yellowing

Stochastic interacting particle systems out of equilibrium

This paper provides an introduction to some stochastic models of lattice gases out of equilibrium and a discussion of results of various kinds obtained in recent years. Although these models are different in their microscopic features, a unified picture is emerging at the macroscopic level, applicable, in our view, to real phenomena where diffusion is the dominating physical mechanism. We rely mainly on an approach developed by the authors based on the study of dynamical large fluctuations in stationary states of open systems. The outcome of this approach is a theory connecting the non equilibrium thermodynamics to the transport coefficients via a variational principle. This leads ultimately to a functional derivative equation of Hamilton-Jacobi type for the non equilibrium free energy in which local thermodynamic variables are the independent arguments. In the first part of the paper we give a detailed introduction to the microscopic dynamics considered, while the second part, devoted to the macroscopic properties, illustrates many consequences of the Hamilton-Jacobi equation. In both parts several novelties are included.Comment: 36 page

Optimal network topologies for local search with congestion

The problem of searchability in decentralized complex networks is of great importance in computer science, economy and sociology. We present a formalism that is able to cope simultaneously with the problem of search and the congestion effects that arise when parallel searches are performed, and obtain expressions for the average search cost--written in terms of the search algorithm and the topological properties of the network--both in presence and abscence of congestion. This formalism is used to obtain optimal network structures for a system using a local search algorithm. It is found that only two classes of networks can be optimal: star-like configurations, when the number of parallel searches is small, and homogeneous-isotropic configurations, when the number of parallel searches is large.Comment: 4 pages. Final version accepted in PR

Ab initio optical properties of Si(100)

We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equilibrium atomic geometries of the surfaces, determined from self-consistent total energy calculations within the Car-Parrinello scheme, strongly influence Reflectance Anisotropy Spectra (RAS), showing differences between the p(2x2) and c(4x2)reconstructions. The Differential Reflectivity spectrum for the c(4x2) reconstruction shows a positive peak at energies < 1 eV, in agreement with experimental results.Comment: fig. 2 correcte

Caracterização genética de ostras nativas do gênero Crassostrea no Brasil: base para o estabelecimento de um programa nacional de melhoramento.

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