Select-divide-and-conquer method for large-scale configuration interaction

A select-divide-and-conquer variational method to approximate configuration interaction (CI) is presented. Given an orthonormal set made up of occupied orbitals (Hartree-Fock or similar) and suitable correlation orbitals (natural or localized orbitals), a large N-electron target space S is split into subspaces S0,S1,S2,...,SR. S0, of dimension d0, contains all configurations K with attributes (energy contributions, etc.) above thresholds T0={T0egy, T0etc.}; the CI coefficients in S0 remain always free to vary. S1 accommodates KS with attributes above T1≤T0. An eigenproblem of dimension d0+d1 for S0+S 1 is solved first, after which the last d1 rows and columns are contracted into a single row and column, thus freezing the last d1 CI coefficients hereinafter. The process is repeated with successive Sj(j≥2) chosen so that corresponding CI matrices fit random access memory (RAM). Davidson's eigensolver is used R times. The final energy eigenvalue (lowest or excited one) is always above the corresponding exact eigenvalue in S. Threshold values {Tj;j=0, 1, 2,...,R} regulate accuracy; for large-dimensional S, high accuracy requires S 0+S1 to be solved outside RAM. From there on, however, usually a few Davidson iterations in RAM are needed for each step, so that Hamiltonian matrix-element evaluation becomes rate determining. One μhartree accuracy is achieved for an eigenproblem of order 24 × 106, involving 1.2 × 1012 nonzero matrix elements, and 8.4×109 Slater determinants

Revisió de la Guia d’avaluació del testimoni en violència de gènere (GAT-VIG-R)

L’actual document és el resultat final d’un treball engegat l’any 2009 per la comunitat de pràctica dels Psicòlegs dels equips d’assessorament tècnic penal arran de la implementació progressiva del programa Compartim, de gestió del coneixement al Departament de Justícia. És en aquest marc de treball col·laboratiu que els psicòlegs dels equips d’assessorament tècnic penal vam decidir que el contingut del producte de coneixement a elaborar havia de centrar-se en una tasca en què tots i totes ens hi sentíssim vinculats i motivats perquè respongués a una necessitat tècnica important: l’anàlisi de la credibilitat dels testimonis en violència de gènere atesa l’increment demanda per part dels òrgans judicials sobre el testimoni en violència de gènere, des de la creació l’any 2004 del Jutjat de Violència vers la Dona. Així és en aquest camp en què decidim, l’any 2009, fer un pas endavant i analitzar en profunditat les tècniques que hi ha actualment sobre l’anàlisi de la credibilitat del testimoni adult en violència de gènere per tal de valorar la seva possible eficàcia i la seva posterior administració mitjançant la revisió de la Guia d’avaluació del testimoni en violència de gènere, instrument de Juárez, J.R., Mateu, A. i Sala, E. el 2007 (publicat pel CEJFE, Departament de Justícia, 2007). Ja el novembre de 2010 publicàvem un primer estudi on es presentaven unes primeres conclusions fetes arran de la revisió de la Guia d’avaluació del testimoni en violència de gènere esmentada. Després d’aquests 3 anys, a hores d’ara ja estem en disposició de poder presentar els resultats d’un treball que, independentment dels seus resultats, de la seva futura aplicació i de la seves possibles repercussions en l’àmbit de la justícia, volem remarcar que és fruit d’un treball conjunt, col·laboratiu i cooperatiu, fruit del debat, de l’intercanvi de coneixements, de la reflexió i de l’optimització tècnica de professionals especialitzats en l’àmbit com són el conjunt dels psicòlegs dels equips d’assessorament tècnic penal de Catalunya. Així en aquest espai s’ha aconseguit el que ja s’havia iniciat a l’anterior estudi: convertir el coneixement implícit en explícit, l’informal en formal, de privat a públic, en definitiva socialitzar i compartir el coneixement dels membres individuals de la comunitat per tal de poder dotar la nostra organització d’un patrimoni intel·lectual col·lectiu de més qualitat i, finalment, poder donar un millor servei públic des de la globalitat del territori. D’aquesta manera, i en la mateixa línia de treball, des de la publicació de l’anterior estudi (novembre 2010) i fins ara, es va continuar amb l’ampliació de la mostra incrementat aquesta de 31 a 83 casos cosa que ja ens permet amb més seguretat dibuixar un perfil sociodemogràfic, psicològic i del testimoni en casos de violència de gènere sobre els quals els òrgans judicials demanen pericials psicològiques de la denunciant.

Bioinformática: base de datos de matrices de expresión génica para su análisis vía web

El IBB ha desarrollado un servidor de aplicaciones: http://revolutionresearch.uab.es para el análisis de microarrays. Estas microarrays las obtienen y las suben a la base de datos local los usuarios de la aplicación. En la presente memoria se detalla el proceso realizado para automatizar la subida de microarrays públicas a la base de datos local. Estas microarrays se obtendrán del NCBI. El proceso de descarga de microarrays se realizará cada dos meses y estará sincronizado con un proceso de descarga de genes marcadores de microarrays del NCBI. En la memoria también se describen las fases realizadas para crear la interfaz web para gestionar estas microarrays públicas y las modificaciones realizadas sobre el aplicativo web para permitir realizar análisis con estas microarrays.

Preparación examen P.I.R

Este proyecto final de carrera, consiste en la creación de un blog que gira en torno de una misma temática: el P.I.R (Psicólogo interno residente). Este título se crea en diciembre de 1998 mediante el Real Decreto 2490/1998. Se obtiene realizando la formación especializada en una plaza sanitaria de psicólogo interno residente o por un proceso de solicitud, de acuerdo con lo previsto en las disposiciones transitorias, para quienes ejercen antes de la creación del mismo.

Desenvolupament d’una biblioteca per a la generació de diagrames vectorials basat en l’entorn gràfic de JAVA2D i aplicació d’aquesta biblioteca per a la implementació d’una eina per al desenvolupament de diagrames d’E/R

En aquest projecte es vol implementar una llibreria en Java, que proporcioni leseines necessàries per a crear diagrames i esquemes. Es vol proporcionar a la llibreria unconjunt d’objectes bàsics, també mètodes i funcionalitats suficients per a gestionaraquests objectes. Per altra part, es vol implementar una aplicació per a dissenyar diagrames Entitat-Relació que utilitzi aquesta llibreria

Computation of multiple correspondence analysis, with code in R

The generalization of simple correspondence analysis, for two categorical variables, to multiple correspondence analysis where they may be three or more variables, is not straighforward, both from a mathematical and computational point of view. In this paper we detail the exact computational steps involved in performing a multiple correspondence analysis, including the special aspects of adjusting the principal inertias to correct the percentages of inertia, supplementary points and subset analysis. Furthermore, we give the algorithm for joint correspondence analysis where the cross-tabulations of all unique pairs of variables are analysed jointly. The code in the R language for every step of the computations is given, as well as the results of each computation.

Research joint ventures and optimal R&D policy with asymmetric information

When to allow Research Joint Ventures (RJVs) or not is an importantinstrument in the development of an optimal R&D policy. Theregulator, however, is unlikely to know all the relevant informationto regulate R&D optimally. The extent to which there existappropriability problems between the firms is one such variable thatis private information to the firms in the industry. In a duopolysetting we analyze the characteristics of a second-best R&D policywhere the government can either allow RJVs or not and give lump-sumsubsidies to the parties involved. The second-best R&D policy withoutsubsidies will either block some welfare improving RJVs or allow somewelfare reducing ones. With lump-sum subsidies, the second-best policytrades off the expected subsidy cost with allowing welfare decreasingRJVs or blocking welfare increasing ones.

Generalized canonical correlation analysis of matrices with different row and column orders

A Method is offered that makes it possible to apply generalized canonicalcorrelations analysis (CANCOR) to two or more matrices of different row and column order. The new method optimizes the generalized canonical correlationanalysis objective by considering only the observed values. This is achieved byemploying selection matrices. We present and discuss fit measures to assessthe quality of the solutions. In a simulation study we assess the performance of our new method and compare it to an existing procedure called GENCOM,proposed by Green and Carroll. We find that our new method outperforms the GENCOM algorithm both with respect to model fit and recovery of the truestructure. Moreover, as our new method does not require any type of iteration itis easier to implement and requires less computation. We illustrate the methodby means of an example concerning the relative positions of the political parties inthe Netherlands based on provincial data.

Analysis of matched matrices

We consider the joint visualization of two matrices which have common rowsand columns, for example multivariate data observed at two time pointsor split accord-ing to a dichotomous variable. Methods of interest includeprincipal components analysis for interval-scaled data, or correspondenceanalysis for frequency data or ratio-scaled variables on commensuratescales. A simple result in matrix algebra shows that by setting up thematrices in a particular block format, matrix sum and difference componentscan be visualized. The case when we have more than two matrices is alsodiscussed and the methodology is applied to data from the InternationalSocial Survey Program.

Endogeneizing know-how flows through the nature of R&D investments

In this paper we carefully link knowledge flows to and from a firm s innovation process with this firm s investment decisions. Three types of investments are considered: investments in applied research, investments in basic research, and investments in intellectual property protection. Only when basic research is performed, can the firm effectively access incoming knowledge flows and these incoming spillovers serve to increase the efficiency of own applied research. The firm can at the same time influence outgoing knowledge flows, improving appropriability of its innovations, by investing in protection. Our results indicate that firms with small budgets for innovation will not invest in basic research. This occurs in the short run, when the budget for know-how creation is restricted, or in the long-run, when market opportunities are low, when legal protection is not very important, or, when the pool of accessible and relevant external know-how is limited. The ratio of basic to applied research is non-decreasing in the size of the pool of accessible external know-how, the size and opportunity of the market, and, the effectiveness of intellectual property rights protection. This indicates the existence of economies of scale in basic research due to external market related factors. Empirical evidence from a sample of innovative manufacturing firms in Belgium confirms the economies of scale in basic research as a consequence of the firm s capacity to access external knowledge flows and to protectintellectual property, as well as the complementarity between legal and strategic investments.

R&D in the pharmaceutical industry: A world of small innovations

It is commonly argued that in recent years pharmaceutical companies have directed theirR&D towards small improvements of existing compounds instead of more risky drastic innovations. In this paper we show that the proliferation of these small innovations is likely to be linked to the lack of market sensitivity of a part of the demand to changes in prices. Compared to their social contribution, small innovations are relatively more profitable than large ones because they are targeted to the smaller but more inelastic part of the demand. We also study the effect of regulatory instruments such as price ceilings, copayments and reference prices and extend the analysis to competition in research.

R&D cooperation and spillovers: Some empirical evidence

This paper provides some first empirical evidence on the relationshipbetween R&D spillovers and R&D cooperation. The results suggest disentangling different aspects of know-how flows. Firms which rate incoming spillovers more importantly and who can limit outgoing spillovers by a more effective protection of know-how, are more likely to cooperate in R&D. Our analysis also finds that cooperating firms have higher incoming spillovers and higher protection of know-how, indicating that cooperation may serve as a vehicle to manage information flows. Our results thus suggest that on the one hand the information sharing and coordination aspects of incoming spillovers are crucial in understanding cooperation, while on the other hand, protection against outgoing spillovers is important for firms to engage in stable cooperative agreements by reducing free-rider problems. Distinguishing different types of cooperative partners reveals that while managing outgoing spillovers is less critical in alliances with non-commercial research partners than between vertically related partners, the incoming spillovers seem to be more critical in understanding the former type of R&D cooperation.

R+D+I

Concurs d’idees per a l'ordenació dels Sectors Can Banús i Castell de Mogoda