Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

We developed a procedure that combines three complementary computational methodologies to improve the theoretical description of the electronic structure of nickel oxide. The starting point is a Car-Parrinello molecular dynamics simulation to incorporate vibrorotational degrees of freedom into the material model. By means ofcomplete active space self-consistent field second-order perturbation theory (CASPT2) calculations on embedded clusters extracted from the resulting trajectory, we describe localized spectroscopic phenomena on NiO with an efficient treatment of electron correlation. The inclusion of thermal motion into the theoretical description allowsus to study electronic transitions that, otherwise, would be dipole forbidden in the ideal structure and results in a natural reproduction of the band broadening. Moreover, we improved the embedded cluster model by incorporating self-consistently at the complete active space self-consistent field (CASSCF) level a discrete (or direct) reaction field (DRF) in the cluster surroundings. The DRF approach offers an efficient treatment ofelectric response effects of the crystalline embedding to the electronic transitions localized in the cluster. We offer accurate theoretical estimates of the absorption spectrum and the density of states around the Fermi level of NiO, and a comprehensive explanation of the source of the broadening and the relaxation of the charge transferstates due to the adaptation of the environment

Rehabilitació i control d'un manipulador industrial

El grup de visió per computadora de la Universitat de Girona, disposava d’un manipulador lineal com a sistema de posicionament, per poder inspeccionar mitjançant visió artificial, la superfície de diverses peces. El control es realitzava a partir d’un PLC, controlant la posició de la plataforma de posicionament a partir d’un servomotor, un servocontrolador i una targeta d’entrada i sortida de polsos. Es pretén la recuperació d’aquest sistema de posicionament lineal a partir de la recopilació de la informació inicial. El nou ús serà enfocat al posicionament i a la classificació de diversos elements. D’aquesta forma es podrà estudiar el funcionament d’un servomotor governat per un servodriver i una targeta d’entrada i sortida de polsos i s’utilitzarà com a element didàctic per a la universitat. Es complementarà la documentació disponible i s’elaborarà informació tècnica

Desarrollo de un portafolio docente sobre sakai para la tutorización de TFCs en la Escuela Politècnica Superior de la Universitat de Lleida

El objetivo de este trabajo es la integración del portafolio, desarrollado en la Escola Politècnica Superior de la Universitat de Lleida, en Sakai para su posterior utilización en la tutorización de los TFCs de la escuela. Para ello, necesitamos conocer Sakai en profundidad, su administración, su estructura y las nuevas herramientas que integra a través del Open Source Portafolio (OSP) para el desarrollo de portafolios.

InnovaCampus 2.0 redisseny d'una aplicació web d'ajut a l'autoavaluació formativa

InnovaCampus 2.0 és el redisseny de l'aplicació de programari lliure InnovaCampus utilitzant els frameworks Spring i JPA. InnovaCampus és una aplicació que permet l'autoavaluació d'estudiants universitaris a travé d'Internet. Posteriorment, un professor pot analitzar-ne els resultats i obtenir conclusions sobre el nivell general o d'un estudiant concret. El projecte consisteix en dissenyar i implementar novament totes les funcionalitats existents fins ara i usant una arquitectura que afovoreixi les ampliacions futures. El disseny d'InnovaCampus 2.0 s'ha fet usant tecnologies més actuals (Spring, JPA) i s'hi han afegit algunes funcionalitats.

Disseny i implementació d'aplicatius de simulació de processos físics

Implantar i configurar un gestor de continguts GPL per tal d'ajudar a la docència virtual d'assignatures de física. D'altra banda, crear diferents aplicacions utilitzant el llenguatge Java3D per tal de fer simulacions de processos físics, els quals es podran integrar a la pàgina web creada amb el gestor de continguts per a què els alumnes de física puguin fer-ne ús.

Plataforma distribuida para la clasificación de clases de isomorfia de curvas hiperelípticas de género 2 sobre cuerpos finitos de característica 2

Análisis, desarrollo e implementación de una plataforma distribuida constituida por varios ordenadores de una red local en un sistema Grid, utilizando la técnica de Harvesting. De forma concreta lo que se calculará con la plataforma será un problema matemático consistente en la clasificación de curvas hiperelípticas de género 2 sobre cuerpos binarios. Los resultados de este proyecto pueden ser válidos con fines criptográficos de forma general. Se pretende separar el cálculo matemático de la plataforma, para que ésta sea reutilizable.

Object and Scene Classification: what does a Supervised Approach Provide us?

Given a set of images of scenes containing different object categories (e.g. grass, roads) our objective is to discover these objects in each image, and to use this object occurrences to perform a scene classification (e.g. beach scene, mountain scene). We achieve this by using a supervised learning algorithm able to learn with few images to facilitate the user task. We use a probabilistic model to recognise the objects and further we classify the scene based on their object occurrences. Experimental results are shown and evaluated to prove the validity of our proposal. Object recognition performance is compared to the approaches of He et al. (2004) and Marti et al. (2001) using their own datasets. Furthermore an unsupervised method is implemented in order to evaluate the advantages and disadvantages of our supervised classification approach versus an unsupervised one

Adaptive integral assessment package for the A2UN@ project

This paper presents a first approach of Evaluation Engine Architecture (EEA) as proposal to support adaptive integral assessment, in the context of a virtual learning environment. The goal of our research is design an evaluation engine tool to assist in the whole assessment process within the A2UN@ project, linking that tool with the other key elements of a learning design (learning task, learning resources and learning support). The teachers would define the relation between knowledge, competencies, activities, resources and type of assessment. Providing this relation is possible obtain more accurate estimations of student's knowledge for adaptive evaluations and future recommendations. The process is supported by usage of educational standards and specifications and for an integral user modelling

Adaption of Courses and Learning Environment to the User Context in dotLRN

The explosive growth of Internet during the last years has been reflected in the ever-increasing amount of the diversity and heterogeneity of user preferences, types and features of devices and access networks. Usually the heterogeneity in the context of the users which request Web contents is not taken into account by the servers that deliver them implying that these contents will not always suit their needs. In the particular case of e-learning platforms this issue is especially critical due to the fact that it puts at stake the knowledge acquired by their users. In the following paper we present a system that aims to provide the dotLRN e-learning platform with the capability to adapt to its users context. By integrating dotLRN with a multi-agent hypermedia system, online courses being undertaken by students as well as their learning environment are adapted in real time

Searching for and positioning of contextualized learning objects

Learning object economies are marketplaces for the sharing and reuse of learning objects (LO). There are many motivations for stimulating the development of the LO economy. The main reason is the possibility of providing the right content, at the right time, to the right learner according to adequate quality standards in the context of a lifelong learning process; in fact, this is also the main objective of education. However, some barriers to the development of a LO economy, such as the granularity and editability of LO, must be overcome. Furthermore, some enablers, such as learning design generation and standards usage, must be promoted in order to enhance LO economy. For this article, we introduced the integration of distributed learning object repositories (DLOR) as sources of LO that could be placed in adaptive learning designs to assist teachers’ design work. Two main issues presented as a result: how to access distributed LO, and where to place the LO in the learning design. To address these issues, we introduced two processes: LORSE, a distributed LO searching process, and LOOK, a micro context-based positioning process, respectively. Using these processes, the teachers were able to reuse LO from different sources to semi-automatically generate an adaptive learning design without leaving their virtual environment. A layered evaluation yielded good results for the process of placing learning objects from controlled learning object repositories into a learning design, and permitting educators to define different open issues that must be covered when they use uncontrolled learning object repositories for this purpose. We verified the satisfaction users had with our solution

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of Cl O2 and C4 H4 O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies

Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene

Our new simple method for calculating accurate Franck-Condon factors including nondiagonal (i.e., mode-mode) anharmonic coupling is used to simulate the C2H4+X2B 3u←C2H4X̃1 Ag band in the photoelectron spectrum. An improved vibrational basis set truncation algorithm, which permits very efficient computations, is employed. Because the torsional mode is highly anharmonic it is separated from the other modes and treated exactly. All other modes are treated through the second-order perturbation theory. The perturbation-theory corrections are significant and lead to a good agreement with experiment, although the separability assumption for torsion causes the C2 D4 results to be not as good as those for C2 H4. A variational formulation to overcome this circumstance, and deal with large anharmonicities in general, is suggested

Fronts from complex two-dimensional dispersal kernels: theory and application to Reid's paradox

Bimodal dispersal probability distributions with characteristic distances differing by several orders of magnitude have been derived and favorably compared to observations by Nathan [Nature (London) 418, 409 (2002)]. For such bimodal kernels, we show that two-dimensional molecular dynamics computer simulations are unable to yield accurate front speeds. Analytically, the usual continuous-space random walks (CSRWs) are applied to two dimensions. We also introduce discrete-space random walks and use them to check the CSRW results (because of the inefficiency of the numerical simulations). The physical results reported are shown to predict front speeds high enough to possibly explain Reid's paradox of rapid tree migration. We also show that, for a time-ordered evolution equation, fronts are always slower in two dimensions than in one dimension and that this difference is important both for unimodal and for bimodal kernels

Poesia en guitarra

El present treball tracta sobre els diferents tipus de relacions que poden establir-se entre poesia i música, a partir de l’estudi d’obres del repertori guitarrístic. Les obres elegides tenen la particularitat d’haver estat creades a partir de uns textos poètics concrets, els quals són motiu d’inspiració pel compositor. Cadascuna de les obres objecte d’estudi és contextualitzada i analitzada segons diferents paràmetres, segons com aquests es relacionen amb els textos. L’objectiu final és poder utilitzar les conclusions derivades del treball com a eina a l’hora de crear i defensar la interpretació d’obres vinculades a textos poètics.

DEL FESTIVAL A LA ACADEMIA. Informe sobre la institucionalización de una disciplina híbrida (arte digital)

Aquest document és un esborrany. Amb l'objectiu d'aprofundir en el procés d'institucionalització, vam dissenyar una investigació empírica que permetés visualitzar les tendències discursives i àmbits d'activitats de les pràctiques relacionades amb les interseccions entre l'art, la ciència i la tecnologia. La metodologia va consistir en la implementació de tres bases de dades que recullen l'activitat dels últims anys en relació a: 1) els congressos (i festivals associats) realitzats a nivell internacional 2) les publicacions acadèmiques i divulgatives centrades en aquest àmbit interdisciplinar 3) els programes acadèmics.