The scaling properties of exchange and correlation holes of the valence shell of second row atoms

We study the exchange and correlation hole of the valence shell of second row atoms using variational Monte Carlo techniques, especially correlated estimates, and norm-conserving pseudopotentials. The well-known scaling of the valence shell provides a tool to probe the behavior of exchange and correlation as a functional of the density and thus test models of density functional theory. The exchange hole shows an interesting competition between two scaling forms -- one caused by self-interaction and another that is approximately invariant under particle number, related to the known invariance of exchange under uniform scaling to high density and constant particle number. The correlation hole shows a scaling trend that is marked by the finite size of the atom relative to the radius of the hole. Both trends are well captured in the main by the Perdew-Burke-Ernzerhof generalized-gradient approximation model for the exchange-correlation hole and energy.Comment: 18 pages, 8 figure

Clasificación climática de los bosques de Abies pinsapo en el sur de España

Understanding the current distribution of vegetation and its interaction with climate regularity is important for predicting its future change. 35 weather stations with monthly resolutions have been reconstructed using GENPT software to study the pinsapo fir forest climate types. Ten climate variables have been used to describe the particular climate of A. pinsapo forests following the Climatic System of Allué (1990). A climate examination suggests that pinsapo fir forests might be established in a particular climate, which seems to be unique in the Iberian Peninsula, though the species also grows under other climates. A multivariable analysis has been done, providing five classes of pinsapo fir forests sharing some climate features: Atlantic, Mediterranean, warm, continental and cold. Results are biogeographically consistent and may help to explain plant biogeography in this region. Preservation efforts in pinsapo fir forests should be concentrated on the distribution areas with the highest risk of the climate change impact.Los estudios de distribución actual de la vegetación, en un contexto de cambio global, son un elemento importante para predecir los posibles cambios futuros. En este trabajo, a partir de 35 estaciones meteorológicas, se realizó la reconstrucción de los tipos climáticos para el pinsapo, utilizando 10 variables del Sistema Fitoclimatico de Allué (1990). Los resultados sugieren la existencia de un clima específico para la distribución del pinsapo, que parece ser único en la península ibérica, aunque la especie también esta presente en otros fitoclimas. A partir de un análisis multivariable se han identificado cinco clases fitoclimáticas con presencia de pinsapo: atlántico, mediterráneo, templado, continental y frío. Los resultados son biogeográficamente consistentes y pueden ayudar a explicar la biogeografía de su área de distribución. Los programas de conservación del pinsapo deberían utilizar información fitoclimática para definir las zonas prioritarias de protección frente a los posibles efectos del cambio climático

Comparative study of density functional theories of the exchange-correlation hole and energy in silicon

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal density averaging methods prove to be successful in correcting severe errors in the local density approximation (LDA) at low densities where the density changes dramatically over the correlation length of the LDA hole, but fail to provide systematic improvements at higher densities where the effects of density inhomogeneity are more subtle. Exchange and correlation considered separately show a sensitivity to the nonlocal semiconductor crystal environment, particularly within the Si bond, which is not predicted by the nonlocal approaches based on density averaging. The exchange hole is well described by a bonding orbital picture, while the correlation hole has a significant component due to the polarization of the nearby bonds, which partially screens out the anisotropy in the exchange hole.Comment: 16 pages, 5 figures, RevTeX, added conten

Meeting Report: Development of Environmental Health Indicators in Brazil and Other Countries in the Americas

This report summarizes the Brazilian experience on the design and implementation of environmental health, with contributions from Argentina, Canada, and Cuba, presented at the International Symposium on the Development of Indicators for Environmental Health Integrated Management, held in Recife, Pernambuco, Brazil, on 17–18 June 2004. The methodology for the development of environmental health indicators has been used as a reference in the implementation of environmental health surveillance in Brazil. This methodology has provided tools and processes to facilitate the understanding and to measure the determinants of risks to environmental health, to help decision makers control those risks

Global hybrids from the semiclassical atom theory satisfying the local density linear response

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 106, 186406, (2011)] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetical and structural testings, including thermochemistry and geometry, transition metal complexes, non-covalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20\% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semi-empirical dispersion corrections are also provided.Comment: 12 pages, 4 figure

Azimuthal asymmetry in the risetime of the surface detector signals of the Pierre Auger Observatory

The azimuthal asymmetry in the risetime of signals in Auger surface detector stations is a source of information on shower development. The azimuthal asymmetry is due to a combination of the longitudinal evolution of the shower and geometrical effects related to the angles of incidence of the particles into the detectors. The magnitude of the effect depends upon the zenith angle and state of development of the shower and thus provides a novel observable, $(\sec \theta)_\mathrm{max}$, sensitive to the mass composition of cosmic rays above $3 \times 10^{18}$ eV. By comparing measurements with predictions from shower simulations, we find for both of our adopted models of hadronic physics (QGSJETII-04 and EPOS-LHC) an indication that the mean cosmic-ray mass increases slowly with energy, as has been inferred from other studies. However, the mass estimates are dependent on the shower model and on the range of distance from the shower core selected. Thus the method has uncovered further deficiencies in our understanding of shower modelling that must be resolved before the mass composition can be inferred from $(\sec \theta)_\mathrm{max}$.Comment: Replaced with published version. Added journal reference and DO