Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3

The results are presented of a combined periodic and cluster model approach to the electronic structure and magnetic interactions in the spin-chain compounds Ca2CuO3 and Sr2CuO3. An extended t-J model is presented that includes in-chain and interchain hopping and magnetic interaction processes with parameters extracted from ab initio calculations. For both compounds, the in-chain magnetic interaction is found to be around -240 meV, larger than in any of the other cuprates reported in the literature. The interchain magnetic coupling is found to be weakly antiferromagnetic, -1 meV. The effective in-chain hopping parameters are estimated to be ~650 meV for both compounds, whereas the value of the interchain hopping parameter is 30 meV for Sr2CuO3 and 40 meV for Ca2CuO3, in line with the larger interchain distance in the former compound. These effective parameters are shown to be consistent with expressions recently suggested for the Néel temperature and the magnetic moments, and with relations that emerge from the t-J model Hamiltonian. Next, we investigate the physical nature of the band gap. Periodic calculations indicate that an interpretation in terms of a charge-transfer insulator is the most appropriate one, in contrast to the suggestion of a covalent correlated insulator recently reported in the literature.

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.

Electronic structure of a neutral oxygen vacancy in SrTiO3

The electronic structure of an isolated oxygen vacancy in SrTiO3 has been investigated with a variety of ab initio quantum mechanical approaches. In particular we compared pure density functional theory (DFT) approaches with the Hartree-Fock method, and with hybrid methods where the exchange term is treated in a mixed way. Both local cluster models and periodic calculations with large supercells containing up to 80 atoms have been performed. Both diamagnetic (singlet state) and paramagnetic (triplet state) solutions have been considered. We found that the formation of an O vacancy is accompanied by the transfer of two electrons to the 3d(z2) orbitals of the two Ti atoms along the Ti-Vac-Ti axis. The two electrons are spin coupled and the ground state is diamagnetic. New states associated with the defect center appear in the gap just below the conduction band edge. The formation energy computed with respect to an isolated oxygen atom in the triplet state is 9.4 eV.

Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory

The electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.

Librarians' perceptions on the use of electronic resources at Catalan academic libraries: results of a focus group

The aim of this paper is to expand on previous quantitative and qualitative research into the use of electronic information resources and its impact on the information behaviour of academics at Catalan universities.

A User-Centric Perspective on Parallel Programming with Focus on OpenMP

The process of developing software that takes advantage of multiple processors is commonly referred to as parallel programming. For various reasons, this process is much harder than the sequential case. For decades, parallel programming has been a problem for a small niche only: engineers working on parallelizing mostly numerical applications in High Performance Computing. This has changed with the advent of multi-core processors in mainstream computer architectures. Parallel programming in our days becomes a problem for a much larger group of developers. The main objective of this thesis was to find ways to make parallel programming easier for them. Different aims were identified in order to reach the objective: research the state of the art of parallel programming today, improve the education of software developers about the topic, and provide programmers with powerful abstractions to make their work easier. To reach these aims, several key steps were taken. To start with, a survey was conducted among parallel programmers to find out about the state of the art. More than 250 people participated, yielding results about the parallel programming systems and languages in use, as well as about common problems with these systems. Furthermore, a study was conducted in university classes on parallel programming. It resulted in a list of frequently made mistakes that were analyzed and used to create a programmers' checklist to avoid them in the future. For programmers' education, an online resource was setup to collect experiences and knowledge in the field of parallel programming - called the Parawiki. Another key step in this direction was the creation of the Thinking Parallel weblog, where more than 50.000 readers to date have read essays on the topic. For the third aim (powerful abstractions), it was decided to concentrate on one parallel programming system: OpenMP. Its ease of use and high level of abstraction were the most important reasons for this decision. Two different research directions were pursued. The first one resulted in a parallel library called AthenaMP. It contains so-called generic components, derived from design patterns for parallel programming. These include functionality to enhance the locks provided by OpenMP, to perform operations on large amounts of data (data-parallel programming), and to enable the implementation of irregular algorithms using task pools. AthenaMP itself serves a triple role: the components are well-documented and can be used directly in programs, it enables developers to study the source code and learn from it, and it is possible for compiler writers to use it as a testing ground for their OpenMP compilers. The second research direction was targeted at changing the OpenMP specification to make the system more powerful. The main contributions here were a proposal to enable thread-cancellation and a proposal to avoid busy waiting. Both were implemented in a research compiler, shown to be useful in example applications, and proposed to the OpenMP Language Committee.

Reasoning about Temporal Context using Ontology and Abductive Constraint Logic Programming

The underlying assumptions for interpreting the meaning of data often change over time, which further complicates the problem of semantic heterogeneities among autonomous data sources. As an extension to the COntext INterchange (COIN) framework, this paper introduces the notion of temporal context as a formalization of the problem. We represent temporal context as a multi-valued method in F-Logic; however, only one value is valid at any point in time, the determination of which is constrained by temporal relations. This representation is then mapped to an abductive constraint logic programming framework with temporal relations being treated as constraints. A mediation engine that implements the framework automatically detects and reconciles semantic differences at different times. We articulate that this extended COIN framework is suitable for reasoning on the Semantic Web.

Reasoning about Temporal Context using Ontology and Abductive Constraint Logic Programming

The underlying assumptions for interpreting the meaning of data often change over time, which further complicates the problem of semantic heterogeneities among autonomous data sources. As an extension to the COntext INterchange (COIN) framework, this paper introduces the notion of temporal context as a formalization of the problem. We represent temporal context as a multi-valued method in F-Logic; however, only one value is valid at any point in time, the determination of which is constrained by temporal relations. This representation is then mapped to an abductive constraint logic programming framework with temporal relations being treated as constraints. A mediation engine that implements the framework automatically detects and reconciles semantic differences at different times. We articulate that this extended COIN framework is suitable for reasoning on the Semantic Web.

Reasoning about Temporal Context using Ontology and Abductive Constraint Logic Programming

The underlying assumptions for interpreting the meaning of data often change over time, which further complicates the problem of semantic heterogeneities among autonomous data sources. As an extension to the COntext INterchange (COIN) framework, this paper introduces the notion of temporal context as a formalization of the problem. We represent temporal context as a multi-valued method in F-Logic; however, only one value is valid at any point in time, the determination of which is constrained by temporal relations. This representation is then mapped to an abductive constraint logic programming framework with temporal relations being treated as constraints. A mediation engine that implements the framework automatically detects and reconciles semantic differences at different times. We articulate that this extended COIN framework is suitable for reasoning on the Semantic Web.

Reasoning about Temporal Context using Ontology and Abductive Constraint Logic Programming

The underlying assumptions for interpreting the meaning of data often change over time, which further complicates the problem of semantic heterogeneities among autonomous data sources. As an extension to the COntext INterchange (COIN) framework, this paper introduces the notion of temporal context as a formalization of the problem. We represent temporal context as a multi-valued method in F-Logic; however, only one value is valid at any point in time, the determination of which is constrained by temporal relations. This representation is then mapped to an abductive constraint logic programming framework with temporal relations being treated as constraints. A mediation engine that implements the framework automatically detects and reconciles semantic differences at different times. We articulate that this extended COIN framework is suitable for reasoning on the Semantic Web.

Eina de mobilitat pel sistema de la producció d’Ormetal

L’objectiu principal d’aquest projecte consisteix en realitzar l’estudi, l' anàlisi, el disseny, i el desenvolupament d’una aplicació que millori i faciliti la tasca d’un empleat que treballi fora de l’empresa. Es fa una anàlisi dels requeriments de l’aplicació, es fa el model d’anàlisi i tot seguit el model de disseny, i s’implementarà mitjançant les eines que utilitza la nostra empresa o les que millor s’adaptin a ella. S’analitza també el tipus i el volum d’informació que haurà de manejar. Durant el procés de cada una de les etapes de desenvolupament s’aniran realitzant les corresponents proves per, finalment, realitzar una posada en marxa sobre un empleat a mode de proves en un entorn real. Degut a la necessitat de mobilitat dels comercials s’utilitzen dispositius PDA (Personal Digital Assistant) per al desenvolupament de l’aplicació que els permetrà realitzar les seves tasques. En canvi, l’aplicació corporativa de gestió de l’empresa està situada en un servidor Windows, i per centralitzar i gestionar la informació de les PDA s’utilitzarà una aplicació sota el sistema Windows. L’aplicació s’haurà de confeccionar en funció de les dades que es vulgui que el comercial pugui consultar sobre un client, obra, ... Per millorar-ne la seva funcionalitat, es permetrà l’opció de multi-llenguatge. L’aplicació de la PDA tindrà a grans trets les següents funcionalitats: gestió de clients, gestió de contactes, consultar gestions comercials, consultar obres dels clients, consultar el planning i l’estat dels muntadors. Altres processos que haurà de permetre l’aplicació son: la configuració i instal·lació de l’aplicació en els dispositius PDA i la càrrega i el traspàs de les dades entre l’aplicació del PDA i l’aplicació corporativa de l’empresa