Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations

The magnetic structure of the edge-sharing cuprate compound Li2CuO2 has been investigated with highly correlated ab initio electronic structure calculations. The first- and second-neighbor in-chain magnetic interactions are calculated to be 142 and -22 K, respectively. The ratio between the two parameters is smaller than suggested previously in the literature. The interchain interactions are antiferromagnetic in nature and of the order of a few K only. Monte Carlo simulations using the ab initio parameters to define the spin model Hamiltonian result in a Nel temperature in good agreement with experiment. Spin population analysis situates the magnetic moment on the copper and oxygen ions between the completely localized picture derived from experiment and the more delocalized picture based on local-density calculations.

Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations

The magnetic coupling constant of selected cuprate superconductor parent compounds has been determined by means of embedded cluster model and periodic calculations carried out at the same level of theory. The agreement between both approaches validates the cluster model. This model is subsequently employed in state-of-the-art configuration interaction calculations aimed to obtain accurate values of the magnetic coupling constant and hopping integral for a series of superconducting cuprates. Likewise, a systematic study of the performance of different ab initio explicitly correlated wave function methods and of several density functional approaches is presented. The accurate determination of the parameters of the t-J Hamiltonian has several consequences. First, it suggests that the appearance of high-Tc superconductivity in existing monolayered cuprates occurs with J/t in the 0.20¿0.35 regime. Second, J/t=0.20 is predicted to be the threshold for the existence of superconductivity and, third, a simple and accurate relationship between the critical temperatures at optimum doping and these parameters is found. However, this quantitative electronic structure versus Tc relationship is only found when both J and t are obtained at the most accurate level of theory.

Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations

The observation of coherent tunnelling in Cu2+ - and Ag2+ -doped MgO and CaO:Cu2+ was a crucial discovery in the realm of the Jahn-Teller (JT) effect. The main reasons favoring this dynamic behavior are now clarified through ab initio calculations on Cu2+ - and Ag2+ -doped cubic oxides. Small JT distortions and an unexpected low anharmonicity of the eg JT mode are behind energy barriers smaller than 25 cm-1 derived through CASPT2 calculations for Cu2+ - and Ag2+ -doped MgO and CaO:Cu2+ . The low anharmonicity is shown to come from a strong vibrational coupling of MO610- units (M=Cu,Ag) to the host lattice. The average distance between the d9 impurity and ligands is found to vary significantly on passing from MgO to SrO following to a good extent the lattice parameter.

Efficiency and environmental regulation: a 'complex situation'

Production of desirable outputs is often accompanied by undesirable by products that have damaging effects on the environment, and whose disposal is frequently regulated by public authorities. In this paper, we compute directional technology distance functions under particular assumptions concerning disposability of bads in order to test for the existence of what we call ‘complex situations’, where the biggest producer is not the greatest polluter. Furthermore, we show that how in such situations, environmental regulation could achieve an effective reduction in the aggregate level of bad outputs without reducing the production of good outputs. Finally, we illustrate our methodology with an empirical application to a sample of Spanish tile ceramic producers.

Corrigendum to "On randomized matching mechanisms" [Economic Theory 8(1996)377-381]

Ma (1996) studied the random order mechanism, a matching mechanism suggested by Roth and Vande Vate (1990) for marriage markets. By means of an example he showed that the random order mechanism does not always reach all stable matchings. Although Ma's (1996) result is true, we show that the probability distribution he presented - and therefore the proof of his Claim 2 - is not correct. The mistake in the calculations by Ma (1996) is due to the fact that even though the example looks very symmetric, some of the calculations are not as ''symmetric.''

Turkey's accession to the EU: interests, ideas and path dependence

The paper is divided into four sections. The first offers a critical assessment of explanations of both rationalist and constructivist approaches currently dominating European studies and assesses the notion of path dependence. The second and third sections analyse the role of both material interests and polity ideas in EU enlargement to Turkey, and conclude that explanations exclusively based on either strategic calculations or values and identities have significant shortcomings. The fourth section examines the institutional path of Turkey's candidacy to show how the course of action begun at Helsinki restricted the range of possible and legitimate options three years later in Copenhagen.

Simulación Monte Carlo de las dosis en tumores de pulmón en tratamientos de radioterapia estereotáxica extracraneal

Estudio elaborado a partir de una estancia en el Karolinska University Hospital, Suecia, entre marzo y junio del 2006. En la radioterapia estereotáxica extracraneal (SBRT) de tumores de pulmón existen principalmente dos problemas en el cálculo de la dosis con los sistemas de planificación disponibles: la precisión limitada de los algoritmos de cálculo en presencia de tejidos con densidades muy diferentes y los movimientos debidos a la respiración del paciente durante el tratamiento. El objetivo de este trabajo ha sido llevar a cabo la simulación con el código Monte Carlo PENELOPE de la distribución de dosis en tumores de pulmón en casos representativos de tratamientos con SBRT teniendo en cuenta los movimientos respiratorios y su comparación con los resultados de varios planificadores. Se han estudiado casos representativos de tratamientos de SBRT en el Karolinska University Hospital. Los haces de radiación se han simulado mediante el código PENELOPE y se han usado para la obtención de los resultados MC de perfiles de dosis. Los resultados obtenidos para el caso estático (sin movimiento respiratorio ) ponen de manifiesto que, en comparación con la MC, la dosis (Gy/MU) calculada por los planificadores en el tumor tiene una precisión del 2-3%. En la zona de interfase entre tumor y tejido pulmonar los planificadores basados en el algoritmo PB sobrestiman la dosis en un 10%, mientras que el algoritmo CC la subestima en un 3-4%. Los resultados de la simulación mediante MC de los movimientos respiratorios indican que los resultados de los planificadores son suficientemente precisos en el tumor, aunque en la interfase hay una mayor subestimación de la dosis en comparación con el caso estático. Estos resultados son compatibles con la experiencia clínica adquirida durante 15 años en el Karolinska University Hospital. Los resultados se han publicado en la revista Acta Oncologica.

Desenvolupament d'un servidor d'informació geogràfica

L'explosió d'aplicacions a Internet basades en oferir serveis de localització, com són portals web de mobilitat o aplicacions de seguiment de vehicles en línia han motivat aquest projecte. Google Maps ens permet afegir mapes fàcilment en un lloc web amb la seva API, però OpenLayers, una llibreria JavaScript lliure ens dóna l'opció de carregar cobertures de mapa i marcadors des de qualsevol font. OpenStreetMap proporciona dades geogràfiques de manera lliure, com per exemple mapes de carrers i carreteres. Un estudi acurat de l'estructura i agrupació de les dades en el format OSM i el desenvolupament d'un servidor basat en el model de tessel·les, són els principals elements de partida per crear la nostra pròpia font de dades cartogràfiques. En aquest projecte s'analitza i processa DXF Drawing eXchange Format passant al format OSM. Un fitxer OSM conté la informació geogràfica necessària per a la base de dades espaial a partir de la qual, entre d'altres aplicacions, es podran visualitzar els mapes propis en una aplicació de seguiment de vehicles o en un portal web.

Estudi GPGPU dedicat al processament de neuroimatges

La tecnologia GPGPU permet paral∙lelitzar càlculs executant operacions aritmètiques en els múltiples processadors de que disposen els xips gràfics. S'ha fet servir l'entorn de desenvolupament CUDA de la companyia NVIDIA, que actualment és la solució GPGPU més avançada del mercat. L'algorisme de neuroimatge implementat pertany a un estudi VBM desenvolupat amb l'eina SPM. Es tracta concretament del procés de segmentació d'imatges de ressonància magnètica cerebrals, en els diferents teixits dels quals es composa el cervell: matèria blanca, matèria grisa i líquid cefaloraquidi. S'han implementat models en els llenguatges Matlab, C i CUDA, i s'ha fet un estudi comparatiu per plataformes hardware diferents.