Kinetic Energy Density Study of Some Representative Semilocal Kinetic Energy Functionals

There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the literature. In this work we present a comparative study of the kinetic energy density of these semilocal functionals, stressing the importance of the local behavior to assess the quality of the functionals. We propose a quality factor that measures the local differences between the usual orbital-based kinetic energy density distributions and the approximated ones, allowing to ensure if the good results obtained for the total kinetic energies with these semilocal functionals are due to their correct local performance or to error cancellations. We have also included contributions coming from the laplacian of the electron density to work with an infinite set of kinetic energy densities. For all the functionals but one we have found that their success in the evaluation of the total kinetic energy are due to global error cancellations, whereas the local behavior of their kinetic energy density becomes worse than that corresponding to the Thomas-Fermi functional.Comment: 12 pages, 3 figure

Conectividad molecular. Su aplicación a algunas propiedades físico-químicas de un grupo de alcoholes

Se ha aplicado el método de Conectividad Molecular a un grupo de alcoholes, usando como propiedades a correlacionar: la refracción molar, la entalpia de formación y la temperatura de ebullición, y como índices topológicos los de Kier y Hall y los geométricos. Los resultados indican que en estudios de relación estructura-actividad, así como en los de predicción, los índices geométricos son adecuados para propiedades moleculares (Rrn, ∆Hf), mientras que los de Kier y Hall lo son para propiedades molares (Te).Molecular connectlvlty method has been used for studying sorne physico chemical properties, such as molar refraction, heat of formation and boiling point, in a group of alcohols, using the Kier and Hall's and geometrical indices. The results indicate that these are the better for molecular properties (i.e. molar refraction and heat of formation), while Kier and Hall's were for molar properties (i.e. boiling temperature)

Conectividad molecular. Su aplicación a algunas propiedades físico-químicas de un grupo de alcoholes

Molecular connectlvlty method has been used for studying sorne physicochemical properties, such as molar refraction, heat of formation and boiling point, in a group of alcohols, using the Kier and Hall's and geometrical indices. The results indicate that these are the better for molecular properties (i.e. molar refraction and heat of formation), while Kier and Hall's were for molar properties (i.e. boiling temperature).Se ha aplicado el método de Conectividad Molecular a un grupo de alcoholes, usando como propiedades a correlacionar: la refracción molar, la entalpia de formación y la temperatura de ebullición, y como índices topológicos los de Kier y Hall y los geométricos. Los resultados indican que en estudios de relación estructura-actividad, así como en los de predicción, los índices geométricos son adecuados para propiedades moleculares (Rrn,  ∆Hf), mientras que los de Kier y Hall lo son para propiedades molares (Te)

Predicting the onset and persistence of episodes of depression in primary health care. The predictD-Spain study: Methodology

Background: The effects of putative risk factors on the onset and/or persistence of depression remain unclear. We aim to develop comprehensive models to predict the onset and persistence of episodes of depression in primary care. Here we explain the general methodology of the predictD-Spain study and evaluate the reliability of the questionnaires used. Methods: This is a prospective cohort study. A systematic random sample of general practice attendees aged 18 to 75 has been recruited in seven Spanish provinces. Depression is being measured with the CIDI at baseline, and at 6, 12, 24 and 36 months. A set of individual, environmental, genetic, professional and organizational risk factors are to be assessed at each follow-up point. In a separate reliability study, a proportional random sample of 401 participants completed the test-retest (251 researcher-administered and 150 self-administered) between October 2005 and February 2006. We have also checked 118,398 items for data entry from a random sample of 480 patients stratified by province. Results: All items and questionnaires had good test-retest reliability for both methods of administration, except for the use of recreational drugs over the previous six months. Cronbach's alphas were good and their factorial analyses coherent for the three scales evaluated (social support from family and friends, dissatisfaction with paid work, and dissatisfaction with unpaid work). There were 191 (0.16%) data entry errors. Conclusion: The items and questionnaires were reliable and data quality control was excellent. When we eventually obtain our risk index for the onset and persistence of depression, we will be able to determine the individual risk of each patient evaluated in primary health car

Sensitivity of a tonne-scale NEXT detector for neutrinoless double beta decay searches

The Neutrino Experiment with a Xenon TPC (NEXT) searches for the neutrinoless double-beta decay of Xe-136 using high-pressure xenon gas TPCs with electroluminescent amplification. A scaled-up version of this technology with about 1 tonne of enriched xenon could reach in less than 5 years of operation a sensitivity to the half-life of neutrinoless double-beta decay decay better than 1E27 years, improving the current limits by at least one order of magnitude. This prediction is based on a well-understood background model dominated by radiogenic sources. The detector concept presented here represents a first step on a compelling path towards sensitivity to the parameter space defined by the inverted ordering of neutrino masses, and beyond.Comment: 22 pages, 11 figure

Transfer learning for galaxy morphology from one survey to another

© 2018 The Author(s). Published by Oxford University Press on behalf of the Royal Astronomical Society.Deep Learning (DL) algorithms for morphological classification of galaxies have proven very successful, mimicking (or even improving) visual classifications. However, these algorithms rely on large training samples of labelled galaxies (typically thousands of them). A key question for using DL classifications in future Big Data surveys is how much of the knowledge acquired from an existing survey can be exported to a new dataset, i.e. if the features learned by the machines are meaningful for different data. We test the performance of DL models, trained with Sloan Digital Sky Survey (SDSS) data, on Dark Energy survey (DES) using images for a sample of $\sim$5000 galaxies with a similar redshift distribution to SDSS. Applying the models directly to DES data provides a reasonable global accuracy ($\sim$ 90%), but small completeness and purity values. A fast domain adaptation step, consisting in a further training with a small DES sample of galaxies ($\sim$500-300), is enough for obtaining an accuracy > 95% and a significant improvement in the completeness and purity values. This demonstrates that, once trained with a particular dataset, machines can quickly adapt to new instrument characteristics (e.g., PSF, seeing, depth), reducing by almost one order of magnitude the necessary training sample for morphological classification. Redshift evolution effects or significant depth differences are not taken into account in this study.Peer reviewedFinal Accepted Versio

Forward Global Photometric Calibration of the Dark Energy Survey

Many scientific goals for the Dark Energy Survey (DES) require calibration of optical/NIR broadband $b = grizY$ photometry that is stable in time and uniform over the celestial sky to one percent or better. It is also necessary to limit to similar accuracy systematic uncertainty in the calibrated broadband magnitudes due to uncertainty in the spectrum of the source. Here we present a "Forward Global Calibration Method (FGCM)" for photometric calibration of the DES, and we present results of its application to the first three years of the survey (Y3A1). The FGCM combines data taken with auxiliary instrumentation at the observatory with data from the broad-band survey imaging itself and models of the instrument and atmosphere to estimate the spatial- and time-dependence of the passbands of individual DES survey exposures. "Standard" passbands are chosen that are typical of the passbands encountered during the survey. The passband of any individual observation is combined with an estimate of the source spectral shape to yield a magnitude $m_b^{\mathrm{std}}$ in the standard system. This "chromatic correction" to the standard system is necessary to achieve sub-percent calibrations. The FGCM achieves reproducible and stable photometric calibration of standard magnitudes $m_b^{\mathrm{std}}$ of stellar sources over the multi-year Y3A1 data sample with residual random calibration errors of $\sigma=5-6\,\mathrm{mmag}$ per exposure. The accuracy of the calibration is uniform across the $5000\,\mathrm{deg}^2$ DES footprint to within $\sigma=7\,\mathrm{mmag}$. The systematic uncertainties of magnitudes in the standard system due to the spectra of sources are less than $5\,\mathrm{mmag}$ for main sequence stars with $0.5<g-i<3.0$.Comment: 25 pages, submitted to A

Astrometric calibration and performance of the Dark Energy Camera

We characterize the ability of the Dark Energy Camera (DECam) to perform relative astrometry across its 500~Mpix, 3 deg^2 science field of view, and across 4 years of operation. This is done using internal comparisons of ~4x10^7 measurements of high-S/N stellar images obtained in repeat visits to fields of moderate stellar density, with the telescope dithered to move the sources around the array. An empirical astrometric model includes terms for: optical distortions; stray electric fields in the CCD detectors; chromatic terms in the instrumental and atmospheric optics; shifts in CCD relative positions of up to ~10 um when the DECam temperature cycles; and low-order distortions to each exposure from changes in atmospheric refraction and telescope alignment. Errors in this astrometric model are dominated by stochastic variations with typical amplitudes of 10-30 mas (in a 30 s exposure) and 5-10 arcmin coherence length, plausibly attributed to Kolmogorov-spectrum atmospheric turbulence. The size of these atmospheric distortions is not closely related to the seeing. Given an astrometric reference catalog at density ~0.7 arcmin^{-2}, e.g. from Gaia, the typical atmospheric distortions can be interpolated to 7 mas RMS accuracy (for 30 s exposures) with 1 arcmin coherence length for residual errors. Remaining detectable error contributors are 2-4 mas RMS from unmodelled stray electric fields in the devices, and another 2-4 mas RMS from focal plane shifts between camera thermal cycles. Thus the astrometric solution for a single DECam exposure is accurate to 3-6 mas (0.02 pixels, or 300 nm) on the focal plane, plus the stochastic atmospheric distortion.Comment: Submitted to PAS