A new all-round density functional based on spin states and SN2 barriers

We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and SN 2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Sol̀, and Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)] we already reported how, by switching between OPBE and PBE, one could obtain both the good performance of OPBE for spin states and reaction barriers and that of PBE for weak interactions within one and the same (SSB-sw) functional. Here we fine tuned this functional and include a portion of the KT functional and Grimme's dispersion correction to account for π- π stacking. Our new SSB-D functional is found to be a clear improvement and functions very well for biological applications (hydrogen bonding, π -π stacking, spin-state splittings, accuracy of geometries, reaction barriers)

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

An overview is given on a study which showed that not only in chemical reactions but also in the favorable case of nontotally symmetric vibrations where the chemical and external potentials keep approximately constant, the generalized maximum hardness principle (GMHP) and generalized minimum polarizability principle (GMPP) may not be obeyed. A method that allows an accurate determination of the nontotally symmetric molecular distortions with more marked GMPP or anti-GMPP character through diagonalization of the polarizability Hessian matrix is introduced

Anàlisi sòcio-demogràfica del reagrupament familiar a Catalunya 2004-2010

Aquest treball parteix de l’anàlisi de les dades sobre informes d’adequació de l’habitatge per a l’obtenció d’una autorització de reagrupament familiar realitzats per l’Ajuntament de Barcelona des de 2005 fins 2009, i del registre administratiu de les sol•licituds de reagrupament familiar presentades a les quatre subdelegacions del Govern a Catalunya des de 2004 fins 2010. Per a procedir a la seva anàlisi s’ha hagut de fer un important treball de depuració, harmonització i anonimització d’unes dades procedents de registres administratius no pensades per la seva explotació estadística. L’anàlisi demogràfica ha posat en relleu la importància dels rols de gènere en les estratègies familiars que acabaran conformant el perfil sociodemogràfic tant de les persones reagrupades com de les reagrupadores. També s’ha pogut veure com no hi ha una relació directa entre les persones estrangeres residents en cada municipi i les pautes de reagrupament familiar. La davallada del reagrupament familiar és deguda en bona part a la crisi econòmica, no obstant per a entendre la seva evolució en conjunt cal tenir en compte a més els factors legislatius (la Normalització del 2005 que explica el creixement de 2006 i 2007, però també l’entrada dels romanesos a la UE en 2007), així com la pròpia dinàmica familiar de la població immigrada, amb un esgotament del potencial reagrupadors per a les nacionalitats que precisament protagonitzaren el boom migratori (llatinoamericans). La legislació en matèria de reagrupament familiar s’ha basat en tres principis que han tingut un efecte indubtable i de vegades contrari a l’esperat: 1) la discriminació entre raons econòmiques i familiars en les migracions; 2) La restricció del dret de reagrupar a la definició nuclear de la família; i, 3) L’assumpció de la formació pre-migratòria de la família a reagrupar. Els resultats d’aquest informe aporten indicis que aquesta aproximació apriorística ha tingut efectes perversos, començant pel volum considerable de reagrupacions de facto.

Contribución al diseño de GNSS-SDR, un receptor GNSS de código abierto

[ANGLÈS] This project introduces GNSS-SDR, an open source Global Navigation Satellite System software-defined receiver. The lack of reconfigurability of current commercial-of-the-shelf receivers and the advent of new radionavigation signals and systems make software receivers an appealing approach to design new architectures and signal processing algorithms. With the aim of exploring the full potential of this forthcoming scenario with a plurality of new signal structures and frequency bands available for positioning, this paper describes the software architecture design and provides details about its implementation, targeting a multiband, multisystem GNSS receiver. The result is a testbed for GNSS signal processing that allows any kind of customization, including interchangeability of signal sources, signal processing algorithms, interoperability with other systems, output formats, and the offering of interfaces to all the intermediate signals, parameters and variables. The source code release under the GNU General Public License (GPL) secures practical usability, inspection, and continuous improvement by the research community, allowing the discussion based on tangible code and the analysis of results obtained with real signals. The source code is complemented by a development ecosystem, consisting of a website (http://gnss-sdr.org), as well as a revision control system, instructions for users and developers, and communication tools. The project shows in detail the design of the initial blocks of the Signal Processing Plane of the receiver: signal conditioner, the acquisition block and the receiver channel, the project also extends the functionality of the acquisition and tracking modules of the GNSS-SDR receiver to track the new Galileo E1 signals available. Each section provides a theoretical analysis, implementation details of each block and subsequent testing to confirm the calculations with both synthetically generated signals and with real signals from satellites in space.

Potencial de mercado y estructura espacial de los salarios en las regiones españolas, 1955-1995

En este artículo se examina la relación existente entre los salarios de las regiones españolas y su potencial de mercado en el período 1955-1995. Se prueba la existencia de una estructura espacial de los salarios, en la que los salarios disminuyen al alejarnos de las regiones de renta elevada. Este resultado refuerza la hipótesis de la existencia de una dinámica aglomerativa en España durante la segunda mitad del siglo XX. Sin embargo, el efecto del potencial de mercado sobre los salarios disminuye en la segunda parte del período (1975-1995). Este resultado es consistente con la apertura de una senda de dispersión en la localización de la actividad industrial a partir de mediados de los setenta

Potencial de mercado y estructura espacial de los salarios en las regiones españolas, 1955-1995

En este artículo se examina la relación existente entre los salarios de las regiones españolas y su potencial de mercado en el período 1955-1995. Se prueba la existencia de una estructura espacial de los salarios, en la que los salarios disminuyen al alejarnos de las regiones de renta elevada. Este resultado refuerza la hipótesis de la existencia de una dinámica aglomerativa en España durante la segunda mitad del siglo XX. Sin embargo, el efecto del potencial de mercado sobre los salarios disminuye en la segunda parte del período (1975-1995). Este resultado es consistente con la apertura de una senda de dispersión en la localización de la actividad industrial a partir de mediados de los setenta

Static dipole polarizability of alkali-metal clusters: Electronic exchange and correlation effects

Nonlocal approximations for the electronic exchange and correlation effects are used to compute, within density-functional theory, the polarizability and surface-plasma frequencies of small jelliumlike alkali-metal clusters. The results are compared with those obtained using the local-density approximation and with available experimental data, showing the relevance of these effects in obtaining an accurate description of the surface response of metallic clusters.

Effective one-dimensional square well for two-dimensional quantum wires

The symmetrical two-dimensional quantum wire with two straight leads joined to an arbitrarily shaped interior cavity is studied with emphasis on the single-mode approximation. It is found that for both transmission and bound-state problems the solution is equivalent to that for an energy-dependent one-dimensional square well. Quantum wires with a circular bend, and with single and double right-angle bends, are examined as examples. We also indicate a possible way to detect bound states in a double bend based on the experimental setup of Wu et al.

Wave-vector dependence of spin and density multipole excitations in quantum dots

We have employed time-dependent local-spin density-functional theory to analyze the multipole spin and charge density excitations in GaAs-AlxGa1-xAs quantum dots. The on-plane transferred momentum degree of freedom has been taken into account, and the wave-vector dependence of the excitations is discussed. In agreement with previous experiments, we have found that the energies of these modes do not depend on the transferred wave vector, although their intensities do. Comparison with a recent resonant Raman scattering experiment [C. Schüller et al., Phys. Rev. Lett. 80, 2673 (1998)] is made. This allows us to identify the angular momentum of several of the observed modes as well as to reproduce their energies

Vertically coupled quantum dots in the local spin-density functional theory

We have investigated the structure of double quantum dots vertically coupled at zero magnetic field within local-spin-density functional theory. The dots are identical and have a finite width, and the whole system is axially symmetric. We first discuss the effect of thickness on the addition spectrum of one single dot. Next we describe the structure of coupled dots as a function of the interdot distance for different electron numbers. Addition spectra, Hund's rule, and molecular-type configurations are discussed. It is shown that self-interaction corrections to the density-functional results do not play a very important role in the calculated addition spectra

Integer filling facfor phases and isospin in vertical diatomic artificial molecules

Integer filling factor phases of many-electron vertically coupled diatomic artificial quantum dot molecules are investigated for different values of the interdot coupling. The experimental results are analyzed within local-spin density functional theory for which we have determined a simple lateral confining potential law that can be scaled for the different coupling regimes, and Hartree-Fock theory. Maximum density droplets composed of electrons in both bonding and antibonding or just bonding states are revealed, and interesting isospin-flip physics appears for weak interdot coupling when the systematic depopulation of antibonding states leads to changes in isospin.

Deformed-jellium model for the fission of multiply charged metal clusters

A deformed-jellium model is used to calculate the fission barrier height of positive doubly charged sodium clusters within an extended Thomas-Fermi approximation. The fissioning cluster is continuously deformed from the parent configuration until it splits into two fragments. Although the shape of the fission barrier obviously depends on the parametrization of the fission path, we have found that remarkably, the maximum of the barrier corresponds to a configuration in which the emerging fragments are already formed and rather well apart. The implication of this finding in the calculation of critical numbers for fission is illustrated in the case of multiply charged Na clusters.