Affine and generalized affine models : Theory and applications

Thèse numérisée par la Division de la gestion de documents et des archives de l'Université de Montréal

Development and applications of density matrix functional theory of generalized Hubbard Models

In dieser Doktorarbeit wird eine akkurate Methode zur Bestimmung von Grundzustandseigenschaften stark korrelierter Elektronen im Rahmen von Gittermodellen entwickelt und angewandt. In der Dichtematrix-Funktional-Theorie (LDFT, vom englischen lattice density functional theory) ist die Ein-Teilchen-Dichtematrix γ die fundamentale Variable. Auf der Basis eines verallgemeinerten Hohenberg-Kohn-Theorems ergibt sich die Grundzustandsenergie Egs[γgs] = min° E[γ] durch die Minimierung des Energiefunktionals E[γ] bezüglich aller physikalischer bzw. repräsentativer γ. Das Energiefunktional kann in zwei Beiträge aufgeteilt werden: Das Funktional der kinetischen Energie T[γ], dessen lineare Abhängigkeit von γ genau bekannt ist, und das Funktional der Korrelationsenergie W[γ], dessen Abhängigkeit von γ nicht explizit bekannt ist. Das Auffinden präziser Näherungen für W[γ] stellt die tatsächliche Herausforderung dieser These dar. Einem Teil dieser Arbeit liegen vorausgegangene Studien zu Grunde, in denen eine Näherung des Funktionals W[γ] für das Hubbardmodell, basierend auf Skalierungshypothesen und exakten analytischen Ergebnissen für das Dimer, hergeleitet wird. Jedoch ist dieser Ansatz begrenzt auf spin-unabhängige und homogene Systeme. Um den Anwendungsbereich von LDFT zu erweitern, entwickeln wir drei verschiedene Ansätze zur Herleitung von W[γ], die das Studium von Systemen mit gebrochener Symmetrie ermöglichen. Zuerst wird das bisherige Skalierungsfunktional erweitert auf Systeme mit Ladungstransfer. Eine systematische Untersuchung der Abhängigkeit des Funktionals W[γ] von der Ladungsverteilung ergibt ähnliche Skalierungseigenschaften wie für den homogenen Fall. Daraufhin wird eine Erweiterung auf das Hubbardmodell auf bipartiten Gittern hergeleitet und an sowohl endlichen als auch unendlichen Systemen mit repulsiver und attraktiver Wechselwirkung angewandt. Die hohe Genauigkeit dieses Funktionals wird aufgezeigt. Es erweist sich jedoch als schwierig, diesen Ansatz auf komplexere Systeme zu übertragen, da bei der Berechnung von W[γ] das System als ganzes betrachtet wird. Um dieses Problem zu bewältigen, leiten wir eine weitere Näherung basierend auf lokalen Skalierungseigenschaften her. Dieses Funktional ist lokal bezüglich der Gitterplätze formuliert und ist daher anwendbar auf jede Art von geordneten oder ungeordneten Hamiltonoperatoren mit lokalen Wechselwirkungen. Als Anwendungen untersuchen wir den Metall-Isolator-Übergang sowohl im ionischen Hubbardmodell in einer und zwei Dimensionen als auch in eindimensionalen Hubbardketten mit nächsten und übernächsten Nachbarn. Schließlich entwickeln wir ein numerisches Verfahren zur Berechnung von W[γ], basierend auf exakten Diagonalisierungen eines effektiven Vielteilchen-Hamilton-Operators, welcher einen von einem effektiven Medium umgebenen Cluster beschreibt. Dieser effektive Hamiltonoperator hängt von der Dichtematrix γ ab und erlaubt die Herleitung von Näherungen an W[γ], dessen Qualität sich systematisch mit steigender Clustergröße verbessert. Die Formulierung ist spinabhängig und ermöglicht eine direkte Verallgemeinerung auf korrelierte Systeme mit mehreren Orbitalen, wie zum Beispiel auf den spd-Hamilton-Operator. Darüber hinaus berücksichtigt sie die Effekte kurzreichweitiger Ladungs- und Spinfluktuationen in dem Funktional. Für das Hubbardmodell wird die Genauigkeit der Methode durch Vergleich mit Bethe-Ansatz-Resultaten (1D) und Quanten-Monte-Carlo-Simulationen (2D) veranschaulicht. Zum Abschluss wird ein Ausblick auf relevante zukünftige Entwicklungen dieser Theorie gegeben.

Response theory for equilibrium and non-equilibrium statistical mechanics: causality and generalized Kramers-Kronig relations

We consider the general response theory recently proposed by Ruelle for describing the impact of small perturbations to the non-equilibrium steady states resulting from Axiom A dynamical systems. We show that the causality of the response functions entails the possibility of writing a set of Kramers-Kronig (K-K) relations for the corresponding susceptibilities at all orders of nonlinearity. Nonetheless, only a special class of directly observable susceptibilities obey K-K relations. Specific results are provided for the case of arbitrary order harmonic response, which allows for a very comprehensive K-K analysis and the establishment of sum rules connecting the asymptotic behavior of the harmonic generation susceptibility to the short-time response of the perturbed system. These results set in a more general theoretical framework previous findings obtained for optical systems and simple mechanical models, and shed light on the very general impact of considering the principle of causality for testing self-consistency: the described dispersion relations constitute unavoidable benchmarks that any experimental and model generated dataset must obey. The theory exposed in the present paper is dual to the time-dependent theory of perturbations to equilibrium states and to non-equilibrium steady states, and has in principle similar range of applicability and limitations. In order to connect the equilibrium and the non equilibrium steady state case, we show how to rewrite the classical response theory by Kubo so that response functions formally identical to those proposed by Ruelle, apart from the measure involved in the phase space integration, are obtained. These results, taking into account the chaotic hypothesis by Gallavotti and Cohen, might be relevant in several fields, including climate research. In particular, whereas the fluctuation-dissipation theorem does not work for non-equilibrium systems, because of the non-equivalence between internal and external fluctuations, K-K relations might be robust tools for the definition of a self-consistent theory of climate change.

A generalized collectively compact operator theory with an application to integral equations on unbounded domains

In this paper a generalization of collectively compact operator theory in Banach spaces is developed. A feature of the new theory is that the operators involved are no longer required to be compact in the norm topology. Instead it is required that the image of a bounded set under the operator family is sequentially compact in a weaker topology. As an application, the theory developed is used to establish solvability results for a class of systems of second kind integral equations on unbounded domains, this class including in particular systems of Wiener-Hopf integral equations with L1 convolutions kernels

On the generalized eigenvalue method for energies and matrix elements in lattice field theory

We discuss the generalized eigenvalue problem for computing energies and matrix elements in lattice gauge theory, including effective theories such as HQET. It is analyzed how the extracted effective energies and matrix elements converge when the time separations are made large. This suggests a particularly efficient application of the method for which we can prove that corrections vanish asymptotically as exp(-(E(N+1) - E(n))t). The gap E(N+1) - E(n) can be made large by increasing the number N of interpolating fields in the correlation matrix. We also show how excited state matrix elements can be extracted such that contaminations from all other states disappear exponentially in time. As a demonstration we present numerical results for the extraction of ground state and excited B-meson masses and decay constants in static approximation and to order 1/m(b) in HQET.

ALGEBRAIC AND GEOMETRIC THEORY OF THE TOPOLOGICAL RING OF COLOMBEAU GENERALIZED FUNCTIONS

We continue the investigation of the algebraic and topological structure of the algebra of Colombeau generalized functions with the aim of building up the algebraic basis for the theory of these functions. This was started in a previous work of Aragona and Juriaans, where the algebraic and topological structure of the Colombeau generalized numbers were studied. Here, among other important things, we determine completely the minimal primes of (K) over bar and introduce several invariants of the ideals of 9(Q). The main tools we use are the algebraic results obtained by Aragona and Juriaans and the theory of differential calculus on generalized manifolds developed by Aragona and co-workers. The main achievement of the differential calculus is that all classical objects, such as distributions, become Cl-functions. Our purpose is to build an independent and intrinsic theory for Colombeau generalized functions and place them in a wider context.

An algebraic theory for generalized Jordan chains and partial signatures in the Lagrangian Grassmannian

We discuss an algebraic theory for generalized Jordan chains and partial signatures, that are invariants associated to sequences of symmetric bilinear forms on a vector space. We introduce an intrinsic notion of partial signatures in the Lagrangian Grassmannian of a symplectic space that does not use local coordinates, and we give a formula for the Maslov index of arbitrary real analytic paths in terms of partial signatures.

Composition and invertibility for a class of generalized functions in the Colombeau's theory

In this work we define the composite function for a special class of generalized mappings and we study the invertibility for a certain class of generalized functions with real values.

GENERALIZED HEAVISIDE FUNCTIONS IN THE COLOMBEAU THEORY CONTEXT

We defined generalized Heaviside functions for a variable x in R-n, and for variables (x, t) in R-n x R-m. Then study properties such as: composition, invertibility, and association relation (the weak equality). This work is developed in the Colombeau generalized functions context.

Composition for a class of generalized functions in Colombeau's theory

In Colombeau's theory, given an open subset Ω of ℝn, there is a differential algebra G(Ω) of generalized functions which contains in a natural way the space D′(Ω) of distributions as a vector subspace. There is also a simpler version of the algebra G,(Ω). Although this subalgebra does not contain, in canonical way, the space D′(Ω) is enough for most applications. This work is developed in the simplified generalized functions framework. In several applications it is necessary to compute higher intrinsic derivatives of generalized functions, and since these derivatives are multilinear maps, it is necessary to define the space of generalized functions in Banach spaces. In this article we introduce the composite function for a special class of generalized mappings (defined in open subsets of Banach spaces with values in Banach spaces) and we compute the higher intrinsic derivative of this composite function.

Higher grading conformal affine Toda theory and (generalized) sine-Gordon/massive Thirring duality

Some properties of the higher grading integrable generalizations of the conformal affine Toda systems are studied. The fields associated to the non-zero grade generators are Dirac spinors. The effective action is written in terms of the Wess-Zumino-Novikov-Witten (WZNW) action associated to an affine Lie algebra, and an off-critical theory is obtained as the result of the spontaneous breakdown of the conformal symmetry. Moreover, the off-critical theory presents a remarkable equivalence between the Noether and topological currents of the model. Related to the off-critical model we define a real and local lagrangian provided some reality conditions are imposed on the fields of the model. This real action model is expected to describe the soliton sector of the original model, and turns out to be the master action from which we uncover the weak-strong phases described by (generalized) massive Thirring and sine-Gordon type models, respectively. The case of any (untwisted) affine Lie algebra furnished with the principal gradation is studied in some detail. The example of s^l(n) (n = 2, 3) is presented explicitly. © SISSA/ISAS 2003.

Static analysis of functionally graded cylindrical and conical shells or panels using the generalized unconstrained third order theory coupled with the stress recovery

A 2D Unconstrained Third Order Shear Deformation Theory (UTSDT) is presented for the evaluation of tangential and normal stresses in moderately thick functionally graded conical and cylindrical shells subjected to mechanical loadings. Several types of graded materials are investigated. The functionally graded material consists of ceramic and metallic constituents. A four parameter power law function is used. The UTSDT allows the presence of a finite transverse shear stress at the top and bottom surfaces of the graded shell. In addition, the initial curvature effect included in the formulation leads to the generalization of the present theory (GUTSDT). The Generalized Differential Quadrature (GDQ) method is used to discretize the derivatives in the governing equations, the external boundary conditions and the compatibility conditions. Transverse and normal stresses are also calculated by integrating the three dimensional equations of equilibrium in the thickness direction. In this way, the six components of the stress tensor at a point of the conical or cylindrical shell or panel can be given. The initial curvature effect and the role of the power law functions are shown for a wide range of functionally conical and cylindrical shells under various loading and boundary conditions. Finally, numerical examples of the available literature are worked out.

Modelling and analysis of thin-walled beams in the context of the Generalized Beam Theory

In this work, the Generalized Beam Theory (GBT) is used as the main tool to analyze the mechanics of thin-walled beams. After an introduction to the subject and a quick review of some of the most well-known approaches to describe the behaviour of thin-walled beams, a novel formulation of the GBT is presented. This formulation contains the classic shear-deformable GBT available in the literature and contributes an additional description of cross-section warping that is variable along the wall thickness besides along the wall midline. Shear deformation is introduced in such a way that the classical shear strain components of the Timoshenko beam theory are recovered exactly. According to the new kinematics proposed, a reviewed form of the cross-section analysis procedure is devised, based on a unique modal decomposition. Later, a procedure for a posteriori reconstruction of all the three-dimensional stress components in the finite element analysis of thin-walled beams using the GBT is presented. The reconstruction is simple and based on the use of three-dimensional equilibrium equations and of the RCP procedure. Finally, once the stress reconstruction procedure is presented, a study of several existing issues on the constitutive relations in the GBT is carried out. Specifically, a constitutive law based on mirroring the kinematic constraints of the GBT model into a specific stress field assumption is proposed. It is shown that this method is equally valid for isotropic and orthotropic beams and coincides with the conventional GBT approach available in the literature. Later on, an analogous procedure is presented for the case of laminated beams. Lastly, as a way to improve an inherently poor description of shear deformability in the GBT, the introduction of shear correction factors is proposed. Throughout this work, numerous examples are provided to determine the validity of all the proposed contributions to the field.