The generator coordinate method in the unrestricted Hartree-Fock formalism

The generator coordinate method was implemented in the unrestricted Hartree-Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight functions show a similar behavior to those found in the generator coordinate restricted Hartree-Fock method, i.e., they are smooth, continuous, and tend to zero in the limits of integration. Moreover, the weight functions obtained are different for spin-up and spin-down electrons what is a result from spin polarization. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

Refined Gelfand models for some finite complex reflection groups

In 'Involutory reflection groups and their models' (F. Caselli, 2010), a uniform Gelfand model is constructed for all complex reflection groups G(r,p,n) satisfying GCD(p,n)=1,2 and for all their quotients modulo a scalar subgroup. The present work provides a refinement for this model. The final decomposition obtained is compatible with the Robinson-Schensted generalized correspondence.

Geometry of BV quantization and Mathai-Quillen formalism

Il formalismo Mathai-Quillen (MQ) è un metodo per costruire la classe di Thom di un fibrato vettoriale attraverso una forma differenziale di profilo Gaussiano. Lo scopo di questa tesi è quello di formulare una nuova rappresentazione della classe di Thom usando aspetti geometrici della quantizzazione Batalin-Vilkovisky (BV). Nella prima parte del lavoro vengono riassunti i formalismi BV e MQ entrambi nel caso finito dimensionale. Infine sfrutteremo la trasformata di Fourier “odd" considerando la forma MQ come una funzione definita su un opportuno spazio graduato.

Efficient calculation of gluon amplitudes with n legs and an implementation of parton showers using the dipole formalism

The conventional way to calculate hard scattering processes in perturbation theory using Feynman diagrams is not efficient enough to calculate all necessary processes - for example for the Large Hadron Collider - to a sufficient precision. Two alternatives to order-by-order calculations are studied in this thesis.rnrnIn the first part we compare the numerical implementations of four different recursive methods for the efficient computation of Born gluon amplitudes: Berends-Giele recurrence relations and recursive calculations with scalar diagrams, with maximal helicity violating vertices and with shifted momenta. From the four methods considered, the Berends-Giele method performs best, if the number of external partons is eight or bigger. However, for less than eight external partons, the recursion relation with shifted momenta offers the best performance. When investigating the numerical stability and accuracy, we found that all methods give satisfactory results.rnrnIn the second part of this thesis we present an implementation of a parton shower algorithm based on the dipole formalism. The formalism treats initial- and final-state partons on the same footing. The shower algorithm can be used for hadron colliders and electron-positron colliders. Also massive partons in the final state were included in the shower algorithm. Finally, we studied numerical results for an electron-positron collider, the Tevatron and the Large Hadron Collider.

Statistical mechanics formalism and methods for the analysis of real networks

This thesis provides a thoroughly theoretical background in network theory and shows novel applications to real problems and data. In the first chapter a general introduction to network ensembles is given, and the relations with “standard” equilibrium statistical mechanics are described. Moreover, an entropy measure is considered to analyze statistical properties of the integrated PPI-signalling-mRNA expression networks in different cases. In the second chapter multilayer networks are introduced to evaluate and quantify the correlations between real interdependent networks. Multiplex networks describing citation-collaboration interactions and patterns in colorectal cancer are presented. The last chapter is completely dedicated to control theory and its relation with network theory. We characterise how the structural controllability of a network is affected by the fraction of low in-degree and low out-degree nodes. Finally, we present a novel approach to the controllability of multiplex networks

Accessible information in a two-qubit system through the quantum steering ellipsoids formalism

Capire come ottenere l'informazione accessibile, cioè quanta informazione classica si può estrarre da un processo quantistico, è una delle questioni più intricate e affascinanti nell'ambito della teoria dell'informazione quantistica. Nonostante l'importanza della nozione di informazione accessibile non esistono metodi generali per poterla calcolare, esistono soltanto dei limiti, i più famosi dei quali sono il limite superiore di Holevo e il limite inferiore di Josza-Robb-Wootters. La seguente tesi fa riferimento a un processo che coinvolge due parti, Alice e Bob, che condividono due qubits. Si considera il caso in cui Bob effettua misure binarie sul suo qubit e quindi indirizza lo stato del qubit di Alice in due possibili stati. L'obiettivo di Alice è effettuare la misura ottimale nell'ottica di decretare in quale dei due stati si trova il suo qubit. Lo strumento scelto per studiare questo processo va sotto il nome di 'quantum steering ellipsoids formalism'. Esso afferma che lo stato di un sistema di due qubit può essere descritto dai vettori di Bloch di Alice e Bob e da un ellissoide nella sfera di Bloch di Alice generato da tutte le possibili misure di Bob. Tra tutti gli stati descritti da ellissoidi ce ne sono alcuni che manifestano particolari proprietà, per esempio gli stati di massimo volume. Considerando stati di massimo volume e misure binarie si è riuscito a trovare un limite inferiore all'informazione accessibile per un sistema di due qubit migliore del limite inferiore di Josza-Robb-Wootters. Un altro risultato notevole e inaspettato è che l'intuitiva e giustificata relazione 'distanza tra i punti nell'ellissoide - mutua informazione' non vale quando si confrontano coppie di punti ''vicine'' tra loro e lontane dai più distanti.

50th anniversary of the Judd–Ofelt theory: An experimentalist's view of the formalism and its application

The theory on the intensities of 4f-4f transitions introduced by B.R. Judd and G.S. Ofelt in 1962 has become a center piece in rare-earth optical spectroscopy over the past five decades. Many fundamental studies have since explored the physical origins of the Judd–Ofelt theory and have proposed numerous extensions to the original model. A great number of studies have applied the Judd–Ofelt theory to a wide range of rare-earth doped materials, many of them with important applications in solid-state lasers, optical amplifiers, phosphors for displays and solid state lighting, upconversion and quantum-cutting materials, and fluorescent markers. This paper takes the view of the experimentalist who is interested in appreciating the basic concepts, implications, assumptions, and limitations of the Judd–Ofelt theory in order to properly apply it to practical problems. We first present the formalism for calculating the wavefunctions of 4f electronic states in a concise form and then show their application to the calculation and fitting of 4f-4f transition intensities. The potential, limitations and pitfalls of the theory are discussed, and a detailed case study of LaCl3:Er3+ is presented.

Second-order Lagrangians admitting a first-order Hamiltonian formalism

Let p: E —» JV be an arbitrary fibred manifold over a connected n-dimensional manifold N oriented by a volume form v = dx1^-...^dxn, and let pk: JkE → N be the bundle of K-jets of local sections of p, with projections Plk : JkE → JlE for every k ≥ 1

Involutivity of the Hamilton-Cartan equations of a second-order Lagrangian admitting a first-order Hamiltonian formalism

Involutivity of the Hamilton-Cartan equations of a second-order Lagrangian admitting a first-order Hamiltonian formalism

A formalism and method for representing and reasoning with process models authored by subject matter experts

Enabling Subject Matter Experts (SMEs) to formulate knowledge without the intervention of Knowledge Engineers (KEs) requires providing SMEs with methods and tools that abstract the underlying knowledge representation and allow them to focus on modeling activities. Bridging the gap between SME-authored models and their representation is challenging, especially in the case of complex knowledge types like processes, where aspects like frame management, data, and control flow need to be addressed. In this paper, we describe how SME-authored process models can be provided with an operational semantics and grounded in a knowledge representation language like F-logic in order to support process-related reasoning. The main results of this work include a formalism for process representation and a mechanism for automatically translating process diagrams into executable code following such formalism. From all the process models authored by SMEs during evaluation 82% were well-formed, all of which executed correctly. Additionally, the two optimizations applied to the code generation mechanism produced a performance improvement at reasoning time of 25% and 30% with respect to the base case, respectively.

Integrability of second-order Lagrangians admitting a first-order Hamiltonian formalism

Second-order Lagrangian densities admitting a first-order Hamiltonian formalism are studied; namely, i) necessary and sufficient conditions for the Poincaré–Cartan form of a second-order Lagrangian on an arbitrary fibred manifold p : E → N to be projectable onto J 1 E are explicitly determined; ii) for each of such Lagrangians, a first-order Hamiltonian formalism is developed and a new notion of regularity is introduced; iii) the variational problems of this class defined by regular Lagrangians areprovedtobeinvolutive