L'approximation adiabatique en mécanique quantique stipule que si un système quantique évolue assez lentement, alors il demeurera dans le même état propre. Récemment, une faille dans l'application de l'approximation adiabatique a été découverte. Les limites du théorème seront expliquées lors de sa dérivation. Ce mémoire à pour but d'optimiser la probabilité de se maintenir dans le même état propre connaissant le système initial, final et le temps d'évolution total. Cette contrainte sur le temps empêche le système d'être assez lent pour être adiabatique. Pour solutionner ce problème, une méthode variationnelle est utilisée. Cette méthode suppose connaître l'évolution optimale et y ajoute une petite variation. Par après, nous insérons cette variation dans l'équation de la probabilité d'être adiabatique et développons en série. Puisque la série est développée autour d'un optimum, le terme d'ordre un doit nécessairement être nul. Ceci devrait nous donner un critère sur l'évolution la plus adiabatique possible et permettre de la déterminer. Les systèmes quantiques dépendants du temps sont très complexes. Ainsi, nous commencerons par les systèmes ayant des énergies propres indépendantes du temps. Puis, les systèmes sans contrainte et avec des fonctions d'onde initiale et finale libres seront étudiés. / The adiabatic approximation in quantum mechanics states that if the Hamiltonian of a physical system evolves slowly enough, then it will remain in the instantaneous eigenstate related to the initial eigenstate. Recently, two researchers found an inconsistency in the application of the approximation. A discussion about the limit of this idea will be presented. Our goal is to optimize the probability to be in the instantaneous eigenstate related to the initial eigenstate knowing the initial and final system, with the total time of the experiment fixed to $T$. This last condition prevents us from being slow enough to use the adiabatic approximation. To solve this problem, we turn to the calculus of variation. We suppose the ideal evolution is known and we add a small variation to it. We take the result, put it in the probability to be adiabatic and expand in powers of the variation. The first order term must be zero. This enables us to derive a criterion which will give us conditions on the ideal Hamiltonian. Those conditions should define the ideal Hamiltonian. Time dependent quantum systems are very complicated. To simplify the problem, we will start by considering systems with time independent energies. Afterward, the general case will be treated.

Ce mémoire est une poursuite de l’étude de la superintégrabilité classique et quantique dans un espace euclidien de dimension deux avec une intégrale du mouvement d’ordre trois. Il est constitué d’un article. Puisque les classifications de tous les Hamiltoniens séparables en coordonnées cartésiennes et polaires sont déjà complétées, nous apportons à ce tableau l’étude de ces systèmes séparables en coordonnées paraboliques. Premièrement, nous dérivons les équations déterminantes d’un système en coordonnées paraboliques et ensuite nous résolvons les équations obtenues afin de trouver les intégrales d’ordre trois pour un potentiel qui permet la séparation en coordonnées paraboliques. Finalement, nous démontrons que toutes les intégrales d’ordre trois pour les potentiels séparables en coordonnées paraboliques dans l’espace euclidien de dimension deux sont réductibles. Dans la conclusion de l’article nous analysons les différences entre les potentiels séparables en coordonnées cartésiennes et polaires d’un côté et en coordonnées paraboliques d’une autre côté. Mots clés: intégrabilité, superintégrabilité, mécanique classique, mécanique quantique, Hamiltonien, séparation de variable, commutation. / This thesis is a contribution to the study of classical and quantum superintegrability in a two-dimensional Euclidean space involving a third order integral of motion. It consists of an article. Because the classifications of all separable hamiltonians into Cartesian and polar coordinates are already complete, we bring to this picture the study of those systems in parabolic coordinates. First, we derive the determinating equations of a system into parabolic coordinates, after which we solve the obtained equations in order to find integrals of order three for potentials, which allow the separations of variables into the parabolic coordinates. Finally, we prove that all the third order integrals for separable potentials in parabolic coordinates in the Euclidean space of dimension two are reducible. In the conclusion of this article, we analyze the differences between the separable potentials in Cartesian and polar coordinates and the separable potentials in parabolic coordinates. Keywords: integrability, superintegrability, classical mechanics, quantum mechanics, Hamiltonian, separation of variables, commutation.

This thesis employs perspectives inspired by General Systems Theory to address issues in philosophy, including moral philosophy and philosophy of mind. I present an overview of a range of ideas from the study of physical systems that may be used to provide a firm physicalist foundation to explorations of some common questions in philosophy. I divide these topics into three categories: the Physical Category, the Relevance Category and the Signal Elements Category. I interpret concepts from General Systems Theory, including information and entropy, in a way that I believe facilitates their incorporation into philosophical discussion. I also explain various points arising from General Systems Theory, such as order and disorder, stability, complexity, and self-organisation, and show how ideas from these areas can be applied to certain philosophical problems. I explain relevance in terms of stability, in order to link these scientific perspectives to questions in moral philosophy. I suggest a possible physical foundation for a theory of morality, which takes the form of a variety of Utilitarianism, intended to balance the competing needs of open systems to manage entropy. Such a theory of morality must be capable of dealing with limitations arising from the physicality of information; I propose game theory as a solution to this problem. This thesis also covers issues connected to the above points regarding the nature of consciousness and communication. In particular, I examine the role of linguistic associations in consciousness; and some related features of language and other non-linear representational schemes.

From day to day, the role of HRMAS (High-Resolution Magic Angle Sinning) Nuclear Magnetic Resonance Spectroscopy (NMRS) in medical diagnosis is increasing. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. Automatic spectrum quantitation enables monitoring of diseases. However for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis-set. The present word is devoted to the optimization of NMR metabolite basis set signals, particularly to the algorithms of chemical shift mismatch correction. Two sighal processing ("warping") methods were developed for simple and fast spectrum optimization : signal stretching/shrinking (resampling) and spectrum splitting. Then, another optimization method, QM-QUEST, coupling Quantrum Mechanical simulation and quantitation algorithms was implemented. The latter provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 Tesla and spectra of cells acquired at 9.4T by HRMAS-NMR. As the necessity of fast NMR signal simulation based on quantum Mechanics is raised in the thesis, a part of the word is dedicated to an approximate method speeding-up the calculations. The algorithm based on spin-system fragmentation could become an important part of the QM-QUEST optimization method and will be implemented as an option of simulation in NMR-SCOPE, module of the jMRUI software package.

Fourier transform infrared difference spectroscopy (FTIR DS) is widely used to study the structural details of electron transfer cofactors in photosynthetic protein complexes. In photosynthetic proteins quinones play an important role, functioning as a cofactor in light-driven electron transfer. In photosystem I (PS I) phylloquinone (PhQ) functions as an intermediary in electron transfer. To investigate the properties of PhQ that occupies the, so called, A1 binding site in PS I, time-resolved step-scan FTIR DS, with 5µs time resolution at 77K has been used. By replacing PhQ in the A1 binding site with specifically isotope labeled version, information on the vibrational frequencies associated specifically with the quinone in the binding site were obtained, which could be compared to the vibrational properties of quinone in solution or quinones in other protein binding sites. To further aid in assessing the origin of bands in the spectra, quantum mechanics /molecular mechanics (QM/MM) ONIOM type calculations were undertaken. ONIOM is an acronym for Our own N-layered Integrated molecular Orbital and molecular Mechanics. We find that the phytyl tail of PhQ does not play an important role in the orientation of PhQ in the A1 binding site. We also find that PhQ, in both neutral and reduced states, is strongly hydrogen bonded. To test and verify the applicability of our QM/MM approach, ONIOM calculations were also undertaken for ubiquinone and a variety of other quinones incorporated into the, so called, QA binding site in purple bacteria photosynthetic reaction centers. The calculated and experimental spectra agree well, demonstrating the utility and applicability of our ONIOM approach. Hydrogen bonding to the carbonyl groups of quinones in the QA binding site was shown to be relatively weak, and it was found that hydrogen bonding to neutral ubiquinone in purple bacterial reaction centers can be considered in purely electrostatic terms, contrary to the widely held belief that the hydrogen bonding amino acids should be treated quantum mechanically.

The quantum dynamics and grand canonical thermodynamics of many-mode (one-, two-, and three-dimensional) interacting Bose gases are simulated from first principles. The model uses a lattice Hamiltonian based on a continuum second-quantized model with two-particle interactions, external potential, and interactions with an environment, with no further approximations. The interparticle potential can be either an (effective) delta function as in Bose-Hubbard models, or extended with a shape resolved by the lattice. Simulations are of a set of stochastic equations that in the limit of many realizations correspond exactly to the full quantum evolution of the many-body systems. These equations describe the evolution of samples of the gauge P distribution of the quantum state, details of which are developed. Conditions under which general quantum phase-space representations can be used to derive stochastic simulation methods are investigated in detail, given the criteria: 1) The simulation corresponds exactly to quantum mechanics in the limit of many trajectories. 2) The number of equations scales linearly with system size, to allow the possibility of efficient first-principles quantum mesoscopic simulations. 3) All observables can be calculated from one simulation. 4) Each stochastic realization is independent to allow straightforward use of parallel algorithms. Special emphasis is placed on allowing for simulation of open systems. In contrast to typical Monte Carlo techniques based on path integrals, the phase-space representation approach can also be used for dynamical calculations. Two major (and related) known technical stumbling blocks with such stochastic simulations are instabilities in the stochastic equations, and pathological trajectory distributions as the boundaries of phase space are approached. These can (and often do) lead to systematic biases in the calculated observables. The nature of these problems are investigated in detail. Many phase-space distributions have, however, more phase-space freedoms than the minimum required for exact correspondence to quantum mechanics, and these freedoms can in many cases be exploited to overcome the instability and boundary term problems, recovering an unbiased simulation. The stochastic gauge technique, which achieves this in a systematic way, is derived and heuristic guidelines for its use are developed. The gauge P representation is an extension of the positive P distribution, which uses coherent basis states, but allows a variety of useful stochastic gauges that are used to overcome the stability problems. Its properties are investigated, and the resulting equations to be simulated for the open interacting Bose gas system are derived. The dynamics of the following many-mode systems are simulated as examples: 1) Uniform one-dimensional and two-dimensional Bose gases after the rapid appearance of significant two-body collisions (e.g. after entering a Feshbach resonance). 2) Trapped bosons, where the size of the trap is of the same order as the range of the interparticle potential. 3) Stimulated Bose enhancement of scattered atom modes during the collision of two Bose-Einstein condensates. The grand canonical thermodynamics of uniform one-dimensional Bose gases is also calculated for a variety of temperatures and collision strengths. Observables calculated include first to third order spatial correlation functions (including at finite interparticle separation) and momentum distributions. The predicted phenomena are discussed. Improvements over the positive P distribution and other methods are discussed, and simulation times are analyzed for Bose-Hubbard lattice models from a general perspective. To understand the behavior of the equations, and subsequently optimize the gauges for the interacting Bose gas, single- and coupled two-mode dynamical and thermodynamical models of interacting Bose gases are investigated in detail. Directions in which future progress can be expected are considered. Lastly, safeguards are necessary to avoid biased averages when exponentials of Gaussian-like trajectory distributions are used (as here), and these are investigated.

The quantum dynamics and grand canonical thermodynamics of many-mode (one-, two-, and three-dimensional) interacting Bose gases are simulated from first principles. The model uses a lattice Hamiltonian based on a continuum second-quantized model with two-particle interactions, external potential, and interactions with an environment, with no further approximations. The interparticle potential can be either an (effective) delta function as in Bose-Hubbard models, or extended with a shape resolved by the lattice. Simulations are of a set of stochastic equations that in the limit of many realizations correspond exactly to the full quantum evolution of the many-body systems. These equations describe the evolution of samples of the gauge P distribution of the quantum state, details of which are developed. Conditions under which general quantum phase-space representations can be used to derive stochastic simulation methods are investigated in detail, given the criteria: 1) The simulation corresponds exactly to quantum mechanics in the limit of many trajectories. 2) The number of equations scales linearly with system size, to allow the possibility of efficient first-principles quantum mesoscopic simulations. 3) All observables can be calculated from one simulation. 4) Each stochastic realization is independent to allow straightforward use of parallel algorithms. Special emphasis is placed on allowing for simulation of open systems. In contrast to typical Monte Carlo techniques based on path integrals, the phase-space representation approach can also be used for dynamical calculations. Two major (and related) known technical stumbling blocks with such stochastic simulations are instabilities in the stochastic equations, and pathological trajectory distributions as the boundaries of phase space are approached. These can (and often do) lead to systematic biases in the calculated observables. The nature of these problems are investigated in detail. Many phase-space distributions have, however, more phase-space freedoms than the minimum required for exact correspondence to quantum mechanics, and these freedoms can in many cases be exploited to overcome the instability and boundary term problems, recovering an unbiased simulation. The stochastic gauge technique, which achieves this in a systematic way, is derived and heuristic guidelines for its use are developed. The gauge P representation is an extension of the positive P distribution, which uses coherent basis states, but allows a variety of useful stochastic gauges that are used to overcome the stability problems. Its properties are investigated, and the resulting equations to be simulated for the open interacting Bose gas system are derived. The dynamics of the following many-mode systems are simulated as examples: 1) Uniform one-dimensional and two-dimensional Bose gases after the rapid appearance of significant two-body collisions (e.g. after entering a Feshbach resonance). 2) Trapped bosons, where the size of the trap is of the same order as the range of the interparticle potential. 3) Stimulated Bose enhancement of scattered atom modes during the collision of two Bose-Einstein condensates. The grand canonical thermodynamics of uniform one-dimensional Bose gases is also calculated for a variety of temperatures and collision strengths. Observables calculated include first to third order spatial correlation functions (including at finite interparticle separation) and momentum distributions. The predicted phenomena are discussed. Improvements over the positive P distribution and other methods are discussed, and simulation times are analyzed for Bose-Hubbard lattice models from a general perspective. To understand the behavior of the equations, and subsequently optimize the gauges for the interacting Bose gas, single- and coupled two-mode dynamical and thermodynamical models of interacting Bose gases are investigated in detail. Directions in which future progress can be expected are considered. Lastly, safeguards are necessary to avoid biased averages when exponentials of Gaussian-like trajectory distributions are used (as here), and these are investigated.

19 Dec 2004. / Published through the Information Bridge: DOE Scientific and Technical Information. "IS-T 2009" Ivana Adamovic. 12/19/2004. Report is also available in paper and microfiche from NTIS.

Thesis (Ph.D.); Submitted to Univ. of California, Davis, CA (US); 17 Sep 2004. / Published through the Information Bridge: DOE Scientific and Technical Information. "UCRL-TH-207378" Gibson, D J. 09/17/2004. Report is also available in paper and microfiche from NTIS.

The device-independent (DI) framework is a novel approach to quantum information science which exploits the nonlocality of quantum physics to certify the correct functioning of a quantum information processing task without relying on any assumption on the inner workings of the devices performing the task. This thesis focuses on the device-independent certification and generation of true randomness for cryptographic applications. The existence of such true randomness relies on a fundamental relation between the random character of quantum theory and its nonlocality, which arises in the context of Bell tests. Device-independent randomness generation (DIRG) and quantum key distribution (DIQKD) protocols usually evaluate the produced randomness (as measured by the conditional min-entropy) as a function of the violation of a given Bell inequality. However, the probabilities characterising the measurement outcomes of a Bell test are richer than the degree of violation of a single Bell inequality. In this work we show that a more accurate assessment of the randomness present in nonlocal correlations can be obtained if the value of several Bell expressions is simultaneously taken into account, or if the full set of probabilities characterising the behaviour of the device is considered. As a side result, we show that to every behaviour there corresponds an optimal Bell expression allowing to certify the maximal amount of DI randomness present in the correlations. Based on these results, we introduce a family of protocols for DIRG secure against classical side information that relies on the estimation of an arbitrary number of Bell expressions, or even directly on the experimental frequencies of the measurement outcomes. The family of protocols we propose also allows for the evaluation of randomness from a subset of measurement settings, which can be advantageous when considering correlations for which some measurement settings result in more randomness than others. We provide numerical examples illustrating the advantage of this method for finite data, and show that asymptotically it results in an optimal generation of randomness from experimental data without having to assume beforehand that the devices violate a specific Bell inequality. / L'approche indépendante des appareils ("device-independent" en anglais) est une nouvelle approche en informatique quantique. Cette nouvelle approche exploite la non-localité de la physique quantique afin de certifier le bon fonctionnement d'une tâche sans faire appel à des suppositions sur les appareils menant à bien cette tâche. Cette thèse traite de la certification et la génération d'aléa indépendante des appareils pour des applications cryptographiques. L'existence de cet aléa repose sur une relation fondamentale entre le caractère aléatoire de la théorie quantique et sa non-localité, mise en lumière dans le cadre des tests de Bell. Les protocoles de génération d'aléa et de distribution quantique de clés indépendants des appareils mesurent en général l'aléa produit en fonction de la violation d'une inégalité de Bell donnée. Cependant les probabilités qui caracterisent les résultats de mesures dans un test de Bell sont plus riches que le degré de violation d'une seule inégalité de Bell. Dans ce travail nous montrons qu'une évaluation plus exacte de l'aléa présent dans les corrélations nonlocales peut être faite si l'on tient compte de plusieurs expressions de Bell à la fois ou de l'ensemble des probabilités (ou comportement) caractérisant l'appareil testé. De plus nous montrons qu'à chaque comportement correspond une expression de Bell optimale permettant de certifier la quantité maximale d'aléa présente dans ces corrélations. À partir de ces resultats, nous introduisons une famille de protocoles de génération d'aléa indépendants des appareils, sécurisés contre des adversaires classiques, et reposant sur l'évaluation de l'aléa à partir d'un nombre arbitraire d'expressions de Bell, ou même à partir des fréquences expérimentales des résultats de mesure. Les protocoles proposés permettent aussi d'évaluer l'aléa à partir d'un sous-ensemble de choix de mesure, ce qui peut être avantageux lorsque l'on considère des corrélations pour lesquelles certains choix de mesure produisent plus d'aléa que d'autres. Nous fournissons des exemples numériques illustrant l'avantage de cette méthode pour des données finies et montrons qu'asymptotiquement cette méthode résulte en un taux de génération d'aléa optimal à partir des données expérimentales, sans devoir supposer à priori que l'expérience viole une inégalité de Bell spécifique. / Doctorat en Sciences / info:eu-repo/semantics/nonPublished