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

Variational calculation of static and dynamic vibrational nonlinear optical properties

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined

Variational calculation of vibrational linear and nonlinear optical properties

A variational approach for reliably calculating vibrational linear and nonlinear optical properties of molecules with large electrical and/or mechanical anharmonicity is introduced. This approach utilizes a self-consistent solution of the vibrational Schrödinger equation for the complete field-dependent potential-energy surface and, then, adds higher-level vibrational correlation corrections as desired. An initial application is made to static properties for three molecules of widely varying anharmonicity using the lowest-level vibrational correlation treatment (i.e., vibrational Møller-Plesset perturbation theory). Our results indicate when the conventional Bishop-Kirtman perturbation method can be expected to break down and when high-level vibrational correlation methods are likely to be required. Future improvements and extensions are discussed

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined

Gauge transformations in the Lagrangian and Hamilton formalisms of generally covariant theories

We study spacetime diffeomorphisms in the Hamiltonian and Lagrangian formalisms of generally covariant systems. We show that the gauge group for such a system is characterized by having generators which are projectable under the Legendre map. The gauge group is found to be much larger than the original group of spacetime diffeomorphisms, since its generators must depend on the lapse function and shift vector of the spacetime metric in a given coordinate patch. Our results are generalizations of earlier results by Salisbury and Sundermeyer. They arise in a natural way from using the requirement of equivalence between Lagrangian and Hamiltonian formulations of the system, and they are new in that the symmetries are realized on the full set of phase space variables. The generators are displayed explicitly and are applied to the relativistic string and to general relativity.

Line search multilevel optimization as computational methods for dense optical flow

We evaluate the performance of different optimization techniques developed in the context of optical flow computation with different variational models. In particular, based on truncated Newton methods (TN) that have been an effective approach for large-scale unconstrained optimization, we de- velop the use of efficient multilevel schemes for computing the optical flow. More precisely, we evaluate the performance of a standard unidirectional mul- tilevel algorithm - called multiresolution optimization (MR/OPT), to a bidrec- tional multilevel algorithm - called full multigrid optimization (FMG/OPT). The FMG/OPT algorithm treats the coarse grid correction as an optimiza- tion search direction and eventually scales it using a line search. Experimental results on different image sequences using four models of optical flow com- putation show that the FMG/OPT algorithm outperforms both the TN and MR/OPT algorithms in terms of the computational work and the quality of the optical flow estimation.

Cooperative games with size-truncated information

[Eng] We study the marginal worth vectors and their convex hull, the socalled Weber set, from the original coalitional game and the transformed one, which is called the Weber set of level k. We prove that the core of the original game is included in each of the Weber set of level k, for any k, and that the Weber sets of consecutive levels form a chain if and only if the original game is 0-monotone. Even if the game is not 0-monotone, the intersection of the Weber sets for consecutive levels is always not empty, what is not the case for non-consecutive ones. Spanish education system.

Cooperative games with size-truncated information

[Eng] We study the marginal worth vectors and their convex hull, the socalled Weber set, from the original coalitional game and the transformed one, which is called the Weber set of level k. We prove that the core of the original game is included in each of the Weber set of level k, for any k, and that the Weber sets of consecutive levels form a chain if and only if the original game is 0-monotone. Even if the game is not 0-monotone, the intersection of the Weber sets for consecutive levels is always not empty, what is not the case for non-consecutive ones. Spanish education system.

Cooperative games with size-truncated information

[Eng] We study the marginal worth vectors and their convex hull, the socalled Weber set, from the original coalitional game and the transformed one, which is called the Weber set of level k. We prove that the core of the original game is included in each of the Weber set of level k, for any k, and that the Weber sets of consecutive levels form a chain if and only if the original game is 0-monotone. Even if the game is not 0-monotone, the intersection of the Weber sets for consecutive levels is always not empty, what is not the case for non-consecutive ones. Spanish education system.

Cooperative games with size-truncated information

[Eng] We study the marginal worth vectors and their convex hull, the socalled Weber set, from the original coalitional game and the transformed one, which is called the Weber set of level k. We prove that the core of the original game is included in each of the Weber set of level k, for any k, and that the Weber sets of consecutive levels form a chain if and only if the original game is 0-monotone. Even if the game is not 0-monotone, the intersection of the Weber sets for consecutive levels is always not empty, what is not the case for non-consecutive ones. Spanish education system.

The influence of decision-maker effort and case complexity on appealed rulings subject to multi-categorical selection

This study extends the standard econometric treatment of appellate court outcomes by 1) considering the role of decision-maker effort and case complexity, and 2) adopting a multi-categorical selection process of appealed cases. We find evidence of appellate courts being affected by both the effort made by first-stage decision makers and case complexity. This illustrates the value of widening the narrowly defined focus on heterogeneity in individual-specific preferences that characterises many applied studies on legal decision-making. Further, the majority of appealed cases represent non-random sub-samples and the multi-categorical selection process appears to offer advantages over the more commonly used dichotomous selection models.

Software per al càlcul de la taxa de ventilació d'hivernacles multitúnel

La ventilació és un procés fonamental, que influeix en el clima interior de l'hivernacle. La ventilació contribueix al control de la temperatura, la humitat i la concentració de gasos (com el CO2) de l'aire interior i, en conseqüència, influeix en el creixement i desenvolupament dels conreus. Malgrat la seva importància, el seu càlcul resulta una mica complex. Amb l'objectiu de facilitar una aproximació a aquest valor, es presenta aquest full de càlcul. Introduint les dades del vostre hivernacle multitúnel i les condicions de vent, direcció i velocitat, s'obtindrà un valor d'aquestes renovacions. Instruccions per al Càlcul de la Taxa de Ventilació de l'Hivernacle Multitúnel 1. Introduir les dimensions de l'hivernacle (cel.les en vermell) 2. Característiques de les finestres 3. Introduir la velocitat del vent 4. Introduir la direcció en què es troben orientades les finestres en relació al vent

Projecte en infraestructures comunes en telecomunicacions i guia de càlcul dels paràmetre de la instal·lació

Els projectes en infraestructures comunes de telecomunicacions (ICT) neixen de la necessitat de regular els serveis de telecomunicacions dins de les cases, d’aquesta manera s’evita la proliferació de sistemes (antenes) individuals en conjunts residencials (com és el nostre cas). L’objectiu d’aquest projecte és la realització d’una ICT, per als serveis de Radiodifusió Sonora i de televisió (RTV) terrestre, telefonia i de la previsió per als serveis de cable i de televisió per satèl·lit, seguint la normativa vigent estatal segons el Reial Decret 401/2003 i actualitzat amb l’Ordre ITC 1077/2006 (on s’incorpora la televisió digital terrestre).

Càlcul distribuït en BOINC per el trencament de l'algorisme RC5

Aquest projecte té com a objectiu participar en el desafiament d'RSA Laboratories corresponent a trencar el criptosistema RC5-32-12-9 proposat. Per realitzar-ho s'ha triat realitzar un atac per força bruta, mitjançant el càlcul distribuït i, més concretament, utilitzant la Public Resource Computing. La plataforma escollida és la Berkeley Open Infrastructure for Network Computing (BOINC), coneguda per la seva utilització en grans projectes com ara SETI@home. En aquest projecte es posa en funcionament la infraestructura i es desenvolupen les aplicacions necessàries per iniciar els càlculs que haurien de permetre el trencament del criptosistema.

COMUNICAEMAT: comunicant objectius matemàtics unint nombres, càlcul, algebra, espai, mesura anglès i tecnologia

S' ha realitzat una anàlisi de processos comunicatius i didàctics en un treball de matemàtiques a Primària en llengua anglesa, emmarcat dins un projecte escolar plurilingüe. El treball s' organitza en forma de recerca-acció que analitza dos objectius principals: (a) elaboració de propostes d' activitat matemàtica i de formació de professorat, i (b) anàlisi del treball realitzat en una experiència escolar. Els resultats mostren que: (1) Les dificultats generals observades, es centren més sobre el contingut de la llengua matemàtica (anomenat L4), pel damunt de les pròpies de l’ús de la llengua anglesa L3. (2) Les decisions del professorat privilegiant l’ús de L1 i L2 (català i castellà) per a treballar L4 s’han mostrat positives i adients. La proposta elaborada, que segueix el model CLIL (Content Language Integrated Learning) ha estat positiva i reproduïble (3) Ha estat possible constatar un bon treball amb els estudiants de formació inicial de mestres de llengua estrangera futurs docents dins l'assignatura de Matemàtiques i la seva Didàctica.a la Formació de professorat. Tanmateix es reconeixen dificultats degudes al poc coneixement previ dels estudiants en L3 i L4 i el fet de ser la primera experiència d’aquest tipus que realitzen. (4) L’alumnat de l’escola és capaç de tenir una bona conversa oral en anglès al final de Primària, que creix en qualitat fins dominar estructures causals pròpies del raonament deductiu. (5) L’alumnat guanya en confiança en l’ús de les quatre llengües ,(6) el professorat incorpora relativament elements didàctics nous en la seva acció pedagògica.