Dans une première partie, on donne une condition nécessaire et suffisante à ce qu'un opérateur de Schrödinger sur une variété complète non-compacte ait un nombre fini de valeurs propres négatives. Dans une deuxième partie, on s'intéresse à la transformée de Riesz sur une classe de variétés complètes non-compactes vérifiant une inégalité de Sobolev. On montre d'abord une estimée gaussienne pour le noyau de la chaleur d'opérateurs de Schrödinger généralisés, comme par exemple le Laplacien de Hodge agissant sur les formes différentielles, puis on utilise ceci pour montrer que la transformée de Riesz est bornée sur les espaces $L^p$ si $p$ est compris entre $1$ et la dimension de Sobolev. Enfin, on montre un résultat de perturbation pour la transformée de Riesz.

Cette thèse a pour objectif de proposer un modèle mathématique pour le transport électronique hors-équilibre dans des systèmes mésoscopiques tels que les hétérostuctures ou les super-réseaux. On est amené à faire une étude asymptotique de systèmes non-linéaires stationnaires 1D du type Schrödinger-Poisson hors-équilibre. Le potentiel présente des sauts ainsi que des puits quantiques ponctuels à la limite. Pour l'étude non-linéaire à proprement parler, on établit l'existence de solutions asymptotiques, et que celles-ci sont déterminées par un nombre fini de paramètres. Néanmoins, le gros de l'étude consiste en une compréhension des propriétés spectrales de l'équation de Schrödinger linéaire associée, le système non-linéaire étudié étant semi-linéaire. La nature du problème nécessite une analyse sur le spectre continu, qui plus est la présence des puits engendre des résonances quantiques. Après avoir établi l'asymptotique des fonctions du Hamiltonien, on s'attarde sur les fonctions du moment. Leur analyse, plus complexe, est étroitement liée aux résonances de l'opérateur. On fournit une réponse complète dans les cas où la répartition des puits permet un traitement de ces résonances, notamment lorsque les puits sont bien groupés ou confinés à l'intérieur de l'île et suivant qu'ils sont alimentés ou non. Cette discussion met en évidence l'existence de solutions stationnaires dites classiques, par opposition aux solutions de nature quantique. On termine l'étude en mettant en évidence l'existence de solutions quantiques dans des cas particuliers.

Ce travail résume mes résultats scientifiques obtenus depuis mon arrivée à l'IECL. Le thème général est l'utilisation de méthodes géométriques pour l'étude de systèmes mécaniques complexes (non linéaires, de dimension infinie). La première partie concerne la commande de systèmes quantiques fermés, décrits par une équation de Schrödinger bilinéaire. L'utilisation de méthodes de géométrie différentielle (de dimension finie) sur des approximations de Galerkin bien choisies ont permis d'obtenir les premiers résultats génériques de contrôlabilité approchée pour l'équation de Schrödinger bilinéaire. La deuxième partie traite de la locomotion d'un nageur isolé dans un fluide parfait en écoulement potentiel. Sous l'action de forces internes, le nageur peut modifier sa forme et agir sur le fluide qui par réaction agit sur le nageur et peut modifier sa vitesse. L'utilisation de résultats classiques de dimension finie a permis de montrer qu'un nageur générique pouvait suivre (position du centre de masse et orientation) une trajectoire arbitraire, avec une précision arbitraire, en restant arbitrairement proche d'une forme de référence donnée. La troisième partie traite de l'optimisation de la stratégie de conduite d'un véhicule, dans le but de minimiser sa consommation d'énergie.

Accurate numerical solution of time-dependent, high-dimensional partial differential equations (PDEs) usually requires efficient numerical techniques and massive-scale parallel computing. In this thesis, we implement and evaluate discretization schemes suited for PDEs of higher dimensionality, focusing on high order of accuracy and low computational cost. Spatial discretization is particularly challenging in higher dimensions. The memory requirements for uniform grids quickly grow out of reach even on large-scale parallel computers. We utilize high-order discretization schemes and implement adaptive mesh refinement on structured hyperrectangular domains in order to reduce the required number of grid points and computational work. We allow for anisotropic (non-uniform) refinement by recursive bisection and show how to construct, manage and load balance such grids efficiently. In our numerical examples, we use finite difference schemes to discretize the PDEs. In the adaptive case we show how a stable discretization can be constructed using SBP-SAT operators. However, our adaptive mesh framework is general and other methods of discretization are viable. For integration in time, we implement exponential integrators based on the Lanczos/Arnoldi iterative schemes for eigenvalue approximations. Using adaptive time stepping and a truncated Magnus expansion, we attain high levels of accuracy in the solution at low computational cost. We further investigate alternative implementations of the Lanczos algorithm with reduced communication costs. As an example application problem, we have considered the time-dependent Schrödinger equation (TDSE). We present solvers and results for the solution of the TDSE on equidistant as well as adaptively refined Cartesian grids. / eSSENCE

The investigation of the dynamics of chemical reactions, both from the theoretical and experimental side, has drawn an increasing interest since Ahmed H. Zewail was awarded the 1999 Nobel Prize in Chemistry for his work on femtochemistry. On the experimental side, new techniques such as femtosecond lasers and attosecond lasers enable laser control of chemical reactions. Numerical simulations serve as a valuable complement to experimental techniques, not only for validation of experimental results, but also for simulation of processes that cannot be investigated through experiments. With increasing computer capacity, more and more physical phenomena fall within the range of what is possible to simulate. Also, the development of new, efficient numerical methods further increases the possibilities. The focus of this thesis is twofold; numerical methods for chemical reactions including dissociative states and methods that can deal with coexistence of spatial regions with very different physical properties. Dissociative chemical reactions are reactions where molecules break up into smaller components. The dissociation can occur spontaneously, e.g. by radioactive decay, or be induced by adding energy to the system, e.g. in terms of a laser field. Quantities of interest can for instance be the reaction probabilities of possible chemical reactions. This thesis discusses a boundary treatment model based on the perfectly matched layer (PML) approach to accurately describe dynamics of chemical reactions including dissociative states. The limitations of the method are investigated and errors introduced by the PML are quantified. The ability of a numerical method to adapt to different scales is important in the study of more complex chemical systems. One application of interest is long-range molecules, where the atoms are affected by chemical attractive forces that lead to fast movement in the region where they are close to each other and exhibits a relative motion of the atoms that is very slow in the long-range region. A numerical method that allows for spatial adaptivity is presented, based on the summation-by-parts-simultaneous approximation term (SBP-SAT) methodology. The accuracy and the robustness of the numerical method are investigated. / eSSENCE

The goal of the dissertation is to find new method of solving two-dimensional Schrödinger equation in such cases, when the separation of the variables is not applicable. The results are applied to the two-dimensional Schrödinger equation with the potentials of the form of the quartic polynomial, of the sextic polynomial and of the quartic Morse potential. For these cases, the analytical formulae for the ground state wave functions and the corresponding energies have been found. For the specific class of the potentials of the form of the quartic polynomial, analytical formula for one of the excited states and for the corresponding energy have been found.

Estuda-se a influência da vida média de estados-furo internos oriundos de espalhamento nuclear quase-livre, sobre as distribuições de momentum correspondentes. A equação de Schrödinger para estados ligados sob a ação de potenciais complexos é transformada em um sistema equivalente (parte real e parte imaginário) e um método de aproximações sucessivasé utilizado para resolver o problema. O método iterativo proposto é aplicado a estados-furo 1s em núcleos de camadas 1p e 2s-1d, simulando a interação imaginária com potenciais proporcionais a densidades de probabilidade de posição das partículas nucleares menos ligadas do que o estado-furo e com potenciais que representem efeitos limites superficiais e de agregação central. Os resultados obtidos mostram que a influência da largura dos estados-furo sobre as distribuições de momentum é fortemente dependente de modelo. / The influence of the lifetime of internai hole-states resulting from nuclear quasi-fres scattering on the corresponding momentum distributions is studied. The Schredinger equation for bound states, with a complex potential, is transformed into an equivalent system (real and imaginary parts) and a method of successive approximations is used to solve the system. The proposed iterative method is applied to 1s hole-states in 1p and 2s-1d shell nuclei, simulating the imaginary interaction by potentials proportional to position probability densities of nuclear particles less bound than the hole-state and with potentials that represent mainly superficial and core effects. The obtained results show that the influence of the width of hole-states on the momentum distribution is strongly model dependent.

In this work we will study local and global well-posedness to Schrödinger nonlinear equation, with initial data L2(RN), that is iut(t,x) + &#916;u(t,x) = &#947;&#9474;u(t,x)&#9474;&#945; u(t, x) u(x,0) = &#966;(x) L2(RN), x RN, t R. where u is a complex value function and 0 < &#945; <4/ N . / Fundação de Amparo a Pesquisa do Estado de Alagoas / Neste trabalho estudaremos a boa colocação local e global para equação não linear de Schrödinger, com dados iniciais em L2(RN), a saber iut(t,x) + &#916;u(t,x) = &#947;&#9474;u(t,x)&#9474;&#945; u(t, x) u(x,0) = &#966;(x) L2(RN), x RN, t R. onde u é uma função de valores complexos e &#945; < 4/N.

Made available in DSpace on 2016-06-02T20:27:36Z (GMT). No. of bitstreams: 1 TeseMSS.pdf: 616067 bytes, checksum: 451e9054b2a724f5f35be599da8027f3 (MD5) Previous issue date: 2006-10-16 / Financiadora de Estudos e Projetos / We study if a time-dependent system is either dynamically stable or unstable, i.e., if the expected value of a positive and discrete observable is a bounded function of time or not. Initially we consider topological properties of the orbits of the states of the system and how these properties are related to dynamical stability. In the case of periodic time dependence, we present a formula that allows one to decide about stability from the behavior of the matrix elements of the resolvent associated with the Floquet operator. Finally, we give an example of Floquet operator with purely point spectrum and exponentially decaying eigenfunctions and dynamical instability. / Estudamos se um sistema dependente do tempo ´e dinamicamente est´avel ou inst´avel, i.e., se o valor esperado de um observ´avel positivo e discreto ´e uma fun¸c ao limitada do tempo ou n ao. Inicialmente consideramos propriedades topol´ogicas das ´orbitas dos estados do sistema e como estas propriedades se relacionam com a estabilidade din amica. No caso de depend encia temporal peri´odica apresentamos uma f´ormula que permite decidir sobre a estabilidade conhecendo o comportamento dos elementos de matriz do resolvente do operador de Floquet em rela¸c ao a uma determinada base do espa¸co de Hilbert. Finalmente, apresentamos um exemplo de operador de Floquet com espectro pontual puro e autofun¸c oes decaindo exponencialmente cujo sistema ´e dinamicamente inst´avel.

Made available in DSpace on 2016-06-02T20:28:29Z (GMT). No. of bitstreams: 1 6000.pdf: 514563 bytes, checksum: d12f104bdc11c10f2616ada01a16a407 (MD5) Previous issue date: 2014-03-13 / Financiadora de Estudos e Projetos / This work is concerned with the orbital stability of special solutions called "standing waves" for Hamiltonian systems in a real and invariant Hilbert space under the action of a specific group of isometries in such space. The stability investigated is orbital in the usual sense for a dynamical system and is with respect to perturbations of the initial condition. Initially we approach the problem in an abstract manner and then we show an application of the discussed method. / Estudamos, neste trabalho, a estabilidade orbital de soluções especiais do tipo "standing wave" para sistemas hamiltonianos em um espaço de Hilbert real e invariante sob a ação de específico grupo de isometrias em tal espaço. A estabilidade investigada para este perfil de soluções considera perturbações ocorrentes na condição inicial pré-fixada. Inicialmente, abordamos a técnica abstratamente para a obtenção da estabilidade orbital e, posteriormente, apresentamos uma aplicação do método discutido.