In this project a qutrit tripod system is studied to implement quantum gates using non-Abelian geometric phases, allowing for holonomic quantum computation which in turn results in more robust computations. First, a general foundation of the theory is presented. This includes the relevant theory of matrices in Hilbert space, as well as theory of the quantum mechanics used in the report. The method is then described in depth, showing how the pulse area is fixed. Using properties of the Hamiltonian as well as the time-evolution operator of the tripod system the computational subspace can be derived. These findings are combined to show how the computational subspace evolves in time, resulting in the unitary matrix used to form quantum gates. Using educated guesses to find the necessary parameters or utilizing iterative methods to find the parameters are the two main approaches used for constructing the considered gates. Three of the suggested quantum gates are successfully implemented through educated guesses, namely X, T and Z using an angle parametrization of the phase and amplitude of the pulses. The last desired gate is the Hadamard-gate, but the implementation of said gate required numerical approximation. The reasons as to why this is the case, are later discussed.

Not only is Quantum Mechanics (QM) conceptually rich, it is also a theory that physics students have found abstract and technically formidable. Nevertheless, compared to other classical topics of physics, university students’ understanding of QM has received minimal attention in the physics education literature. The principal purpose of this study was to characterize the variation in the ways that undergraduate physics students depict the basic concepts of QM and to extrapolate the results to scaffold possible changes to instructional practices at the university that provided the context for the study. In so doing, an adaptation of a developmental phenomenographic perspective was chosen. Empirically, the study was approached through in-depth interviews with 35 physics students from two Ethiopian governmental universities after they had been exposed to the traditional QM course for one-third of a semester. Interview responses were analyzed using phenomenographic approach where a picture of students’ depictions was established for each quantum concept by expounding the given responses. For each basic quantum concept addressed, the structure of the description categories was separately constructed, and overall, it was found that naive, quasi-classical ontology and/or variants of classical ways of visualization are dominant in students’ responses. For example, it was found that students’ depictions of the photon concept could be described with three distinct categories of description, which are (a) classical intuitive description, (b) mixed model description and (c) quasi-quantum model description. Similarly, the findings revealed that it is possible to establish three qualitatively different categories of description to picture students’ depictions of matter waves, namely, (a) classical and trajectory-based description, (b) an intricate blend of classical and quantum description and (c) incipient quantum model description. Likewise, it was found that students’ depictions of uncertainty principle can be described as: (a) uncertainty as classical ignorance, (b) uncertainty as measurement disturbance and (c) uncertainty as a quasi-quantum principle. With regard to learning QM, the categories of description made clear several issues: most students did not have enough knowledge to depict the basic concepts of QM properly; they were influenced by the perspective of classical physics and their perceptions in making explanations about QM; and they also applied mixed ideas, one based on their classical model and the other from newly introduced QM. These results are also supported by the findings of previous studies in similar domains. Findings from the study were used to guide the design of multiple representations-based instructions and interactive learning tutorials on the conceptual aspects of QM that has been shown to address specific difficulties identified in the study. Theoretical and practical implications of the study, as well as potential future considerations are drawn. / Mathematics, Science and Technology Education / D. Phil. (Mathematics, Science and Technology Education)

Not only is Quantum Mechanics (QM) conceptually rich, it is also a theory that physics students have found abstract and technically formidable. Nevertheless, compared to other classical topics of physics, university students’ understanding of QM has received minimal attention in the physics education literature. The principal purpose of this study was to characterize the variation in the ways that undergraduate physics students depict the basic concepts of QM and to extrapolate the results to scaffold possible changes to instructional practices at the university that provided the context for the study. In so doing, an adaptation of a developmental phenomenographic perspective was chosen. Empirically, the study was approached through in-depth interviews with 35 physics students from two Ethiopian governmental universities after they had been exposed to the traditional QM course for one-third of a semester. Interview responses were analyzed using phenomenographic approach where a picture of students’ depictions was established for each quantum concept by expounding the given responses. For each basic quantum concept addressed, the structure of the description categories was separately constructed, and overall, it was found that naive, quasi-classical ontology and/or variants of classical ways of visualization are dominant in students’ responses. For example, it was found that students’ depictions of the photon concept could be described with three distinct categories of description, which are (a) classical intuitive description, (b) mixed model description and (c) quasi-quantum model description. Similarly, the findings revealed that it is possible to establish three qualitatively different categories of description to picture students’ depictions of matter waves, namely, (a) classical and trajectory-based description, (b) an intricate blend of classical and quantum description and (c) incipient quantum model description. Likewise, it was found that students’ depictions of uncertainty principle can be described as: (a) uncertainty as classical ignorance, (b) uncertainty as measurement disturbance and (c) uncertainty as a quasi-quantum principle. With regard to learning QM, the categories of description made clear several issues: most students did not have enough knowledge to depict the basic concepts of QM properly; they were influenced by the perspective of classical physics and their perceptions in making explanations about QM; and they also applied mixed ideas, one based on their classical model and the other from newly introduced QM. These results are also supported by the findings of previous studies in similar domains. Findings from the study were used to guide the design of multiple representations-based instructions and interactive learning tutorials on the conceptual aspects of QM that has been shown to address specific difficulties identified in the study. Theoretical and practical implications of the study, as well as potential future considerations are drawn. / Mathematics, Science and Technology Education / D. Phil. (Mathematics, Science and Technology Education)

In this work we calculate the binding energies and root-mean-square radii for A−body nuclear bound state systems, where A ≥ 3. To study three−body systems, we employ the three−dimensional differential Faddeev equations with nucleon-nucleon semi-realistic potentials. The equations are solved numerically. For this purpose, the equations are transformed into an eigenvalue equation via the orthogonal collocation procedure using triquintic Hermite splines. The resulting eigenvalue equation is solved using the Restarted Arnoldi Algorithm. Ground state binding energies of the 3H nucleus are determined. For A > 3, the Potential Harmonic Expansion Method is employed. Using this method, the Schr¨odinger equation is transformed into coupled Faddeev-like equations. The Faddeevlike amplitudes are expanded on the potential harmonic basis. To transform the resulting coupled differential equations into an eigenvalue equation, we employ again the orthogonal collocation procedure followed by the Gauss-Jacobi quadrature. The corresponding eigenvalue equation is solved using the Renormalized Numerov Method to obtain ground state binding energies and root-mean-square radii of closed shell nuclei 4He, 8Be, 12C, 16O and 40Ca. / Physics / M. Sc. (Physics)

<p>Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. </p><p>A method for performing <i>ab initio </i>MD is described; the method essentially recomputes the interaction potential at each time-step. It has been tested on a system of liquid water by comparing results with other simulation methods and experimental results. Different strategies for parallelization are explored.</p><p>Furthermore, data-parallel methods for short-range and long-range interactions on massively parallel platforms are described and compared. </p><p>Next, a method for treating electrostatic interactions in MD simulations is developed. It combines the traditional Ewald summation technique with the nonuniform Fast Fourier transform---ENUF for short. The method scales as <i>N log N</i>, where <i>N </i>is the number of charges in the system. ENUF has a behavior very similar to Ewald summation and can be easily and efficiently implemented in existing simulation programs.</p><p>Finally, an outlook is given and some directions for further developments are suggested.</p>

Dans cette thèse l’ancienne question philosophique “tout événement a-t-il une cause ?” sera examinée à la lumière de la mécanique quantique et de la théorie des probabilités. Aussi bien en physique qu’en philosophie des sciences la position orthodoxe maintient que le monde physique est indéterministe. Au niveau fondamental de la réalité physique – au niveau quantique – les événements se passeraient sans causes, mais par chance, par hasard ‘irréductible’. Le théorème physique le plus précis qui mène à cette conclusion est le théorème de Bell. Ici les prémisses de ce théorème seront réexaminées. Il sera rappelé que d’autres solutions au théorème que l’indéterminisme sont envisageables, dont certaines sont connues mais négligées, comme le ‘superdéterminisme’. Mais il sera argué que d’autres solutions compatibles avec le déterminisme existent, notamment en étudiant des systèmes physiques modèles. Une des conclusions générales de cette thèse est que l’interprétation du théorème de Bell et de la mécanique quantique dépend crucialement des prémisses philosophiques desquelles on part. Par exemple, au sein de la vision d’un Spinoza, le monde quantique peut bien être compris comme étant déterministe. Mais il est argué qu’aussi un déterminisme nettement moins radical que celui de Spinoza n’est pas éliminé par les expériences physiques. Si cela est vrai, le débat ‘déterminisme – indéterminisme’ n’est pas décidé au laboratoire : il reste philosophique et ouvert – contrairement à ce que l’on pense souvent. Dans la deuxième partie de cette thèse un modèle pour l’interprétation de la probabilité sera proposé. Une étude conceptuelle de la notion de probabilité indique que l’hypothèse du déterminisme aide à mieux comprendre ce que c’est qu’un ‘système probabiliste’. Il semble que le déterminisme peut répondre à certaines questions pour lesquelles l’indéterminisme n’a pas de réponses. Pour cette raison nous conclurons que la conjecture de Laplace – à savoir que la théorie des probabilités présuppose une réalité déterministe sous-jacente – garde toute sa légitimité. Dans cette thèse aussi bien les méthodes de la philosophie que de la physique seront utilisées. Il apparaît que les deux domaines sont ici solidement reliés, et qu’ils offrent un vaste potentiel de fertilisation croisée – donc bidirectionnelle. / In this thesis the ancient philosophical question whether ‘everything has a cause’ will be examined in the light of quantum mechanics and probability theory. In the physics and philosophy of science communities the orthodox position states that the physical world is indeterministic. On the deepest level of physical reality – the quantum level – things or events would have no causes but happen by chance, by irreducible hazard. Arguably the clearest and most convincing theorem that led to this conclusion is Bell’s theorem. Here the premises of this theorem will be re-evaluated, notably by investigating physical model systems. It will be recalled that other solutions to the theorem than indeterminism exist, some of which are known but neglected, such as ‘superdeterminism’. But it will be argued that also other solutions compatible with determinism exist. One general conclusion will be that the interpretation of Bell’s theorem and quantum mechanics hinges on the philosophical premises from which one starts. For instance, within a worldview à la Spinoza the quantum world may well be seen as deterministic. But it is argued that also much ‘softer’ determinism than Spinoza’s is not excluded by the existing experiments. If that is true the ‘determinism – indeterminism’ is not decided in the laboratory: it remains philosophical and open-ended – contrary to what is often believed. In the second part of the thesis a model for the interpretation of probability will be proposed. A conceptual study of the notion of probability indicates that the hypothesis of determinism is instrumental for understanding what ‘probabilistic systems’ are. It seems that determinism answers certain questions that cannot be answered by indeterminism. Therefore we believe there is room for the conjecture that probability theory cannot not do without a deterministic reality underneath probability – as Laplace claimed. Throughout the thesis the methods of philosophy and physics will be used. Both fields appear to be solidly intertwined here, and to offer a large potential for cross-fertilization – in both directions.

The provision of compositionality in distributional models of meaning, where a word is represented as a vector of co-occurrence counts with every other word in the vocabulary, offers a solution to the fact that no text corpus, regardless of its size, is capable of providing reliable co-occurrence statistics for anything but very short text constituents. The purpose of a compositional distributional model is to provide a function that composes the vectors for the words within a sentence, in order to create a vectorial representation that re ects its meaning. Using the abstract mathematical framework of category theory, Coecke, Sadrzadeh and Clark showed that this function can directly depend on the grammatical structure of the sentence, providing an elegant mathematical counterpart of the formal semantics view. The framework is general and compositional but stays abstract to a large extent. This thesis contributes to ongoing research related to the above categorical model in three ways: Firstly, I propose a concrete instantiation of the abstract framework based on Frobenius algebras (joint work with Sadrzadeh). The theory improves shortcomings of previous proposals, extends the coverage of the language, and is supported by experimental work that improves existing results. The proposed framework describes a new class of compositional models thatfind intuitive interpretations for a number of linguistic phenomena. Secondly, I propose and evaluate in practice a new compositional methodology which explicitly deals with the different levels of lexical ambiguity (joint work with Pulman). A concrete algorithm is presented, based on the separation of vector disambiguation from composition in an explicit prior step. Extensive experimental work shows that the proposed methodology indeed results in more accurate composite representations for the framework of Coecke et al. in particular and every other class of compositional models in general. As a last contribution, I formalize the explicit treatment of lexical ambiguity in the context of the categorical framework by resorting to categorical quantum mechanics (joint work with Coecke). In the proposed extension, the concept of a distributional vector is replaced with that of a density matrix, which compactly represents a probability distribution over the potential different meanings of the specific word. Composition takes the form of quantum measurements, leading to interesting analogies between quantum physics and linguistics.

It is argued that the geometric dual of a noncommutative operator algebra represents a notion of quantum state space which differs from existing notions by representing observables as maps from states to outcomes rather than from states to distributions on outcomes. A program of solving for an explicitly geometric manifestation of quantum state space by adapting the spectral presheaf, a construction meant to analyze contextuality in quantum mechanics, to derive simple reconstructions of noncommutative topological tools from their topological prototypes is presented. We associate to each unital C&ast;-algebra A a geometric object--a diagram of topological spaces representing quotient spaces of the noncommutative space underlying A&mdash;meant to serve the role of a generalized Gel'fand spectrum. After showing that any functor F from compact Hausdorff spaces to a suitable target category C can be applied directly to these geometric objects to automatically yield an extension F^&sim; which acts on all unital C&ast;-algebras, we compare a novel formulation of the operator K₀ functor to the extension K^&sim; of the topological K-functor. We then conjecture that the extension of the functor assigning a topological space its topological lattice assigns a unital C&ast;-algebra the topological lattice of its primary ideal spectrum and prove the von Neumann algebraic analogue of this conjecture.

La Méthode de la Trajectoire Adiabatique Contrainte est développée dans le but de résoudre globalementl’équation de Schrödinger. Cette méthode utilise le formalisme de Floquet et une décomposition de Fourier pourdécrire les dépendances temporelles. Elle transforme ainsi un problème dynamique en un problème aux valeurspropres partiel dans un espace de Hilbert étendu au temps. Cette manipulation requiert l’application decontraintes sur les conditions initiales de l’état propre de Floquet recherché. Les contraintes sont appliquées parl’intermédiaire d’un opérateur absorbant artificiel. Cet algorithme est adapté à la description de systèmes dirigéspar des hamiltoniens dépendant explicitement du temps. Il ne souffre pas de l’accumulation d’erreurs au cours dutemps puisqu’il fournit une solution globale ; les erreurs éventuelles proviennent de la non-complétude des basesfinies utilisées pour la description moléculaire ou temporelle et de l’imperfection du potentiel absorbant dépendantdu temps nécessaire pour fixer les conditions initiales. Une forme générale de potentiel absorbant a étédéveloppée pour être en mesure d’intégrer un problème avec une condition initiale quelconque. Des argumentsrelatifs au suivi adiabatique dans le cas de Hamiltoniens non-hermitiens sont également présentés. Nous insistonssur le rôle des facteurs de phase géométrique. Les méthodes développées sont appliquées à des systèmesatomiques ou moléculaires soumis à des impulsions laser intenses, en relation avec la problématique du contrôlemoléculaire. Nous considérons plusieurs exemples : modèles d’atomes à deux ou trois niveaux, ion moléculairehydrogène et molécules froides de sodium. / The Constrained Adiabatic Trajectory Method (CATM) allows us to compute global solutions of the time-dependent Schrödinger equation using the Floquet formalism and Fourier decomposition. The dynamical problem is thustransformed into a “static” problem, in the sense that the time will be included in an extended Hilbert space. Thisapproach requires that suitable constraints are applied to the initial conditions for the relevant Floquet eigenstate.The CATM is well suited to the description of systems driven by Hamiltonians with explicit and complicated timevariations. This method does not have cumulative errors and the only error sources are the non-completeness ofthe finite molecular and temporal basis sets used, and the imperfection of the time-dependent absorbing potentialwhich is essential to impose the correct initial conditions. A general form is derived for the absorbing potential,which can reproduce any dispersed boundary conditions. Arguments on adiabatic tracking in the case of nonhermitianHamiltonians are also presented. We insist on the role of geometric phase factors. The methods areapplied to atomic and molecular systems illuminated by intense laser pulses, in connection with molecular controlproblems. We study several examples : two or three-level atomic models, hydrogen molecular ion, cold sodiummolecules.

Dans cette thèse, nous prouvons des résultats de théorie spectrale, directe et inverse, dans la limite semi-classique, pour les opérateurs de Toeplitz autoadjoints sur les surfaces. Pour les opérateurs pseudo-différentiels, les résultats en question sont déjà connus, et il est naturel de vouloir les étendre aux opérateurs de Toeplitz. Les conditions de Bohr-Sommerfeld usuelles, qui caractérisent les valeurs propres proches d'une valeur régulière du symbole principal, ont été obtenues il y a quelques années seulement pour les opérateurs de Toeplitz. Notre contribution consiste en l'extension de ces conditions près de valeurs critiques non dégénérées. Nous traitons le cas d'une valeur critique elliptique à l'aide d'une technique de forme normale ; l'opérateur modèle est la réalisation de l'oscillateur harmonique sur l'espace de Bargmann, dont le spectre est bien connu. Dans le cas d'une valeur critique hyperbolique, la forme normale ne suffit plus et nous complétons l'étude en faisant appel à des arguments dus à Colin de Verdière et Parisse, à qui l'on doit le résultat analogue dans le cas pseudo-différentiel. Enfin, nous établissons un résultat de théorie spectrale inverse pour les opérateurs de Toeplitz autoadjoints sur les surfaces ; plus précisément, nous montrons que sous certaines hypothèses génériques, la connaissance du spectre à l'ordre deux dans la limite semi-classique permet de retrouver le symbole principal à symplectomorphisme près. Ce résultat s'appuie en grande partie sur l'écriture des règles de Bohr-Sommerfeld. / In this thesis, we prove some direct and inverse spectral results, in the semiclassical limit, for self-adjoint Toeplitz operators on surfaces. For pseudodifferential operators, these results are already known, and it is natural to expect their extension to the Toeplitz setting. The usual Bohr-Sommerfeld conditions, characterizing the eigenvalues close to a regular value of the principal symbol, have been obtained a few years ago for Toeplitz operators. Our contribution consists in extending these conditions near nondegenerate critical values. We handle the case of an elliptic value thanks to a normal form technique; the model operator is the realization of the harmonic oscillator in the Bargmann space, whose spectrum is well-known. In the case of a hyperbolic value, the normal form is no longer sufficient and we conclude by using additional arguments due to Colin de Verdière and Parisse, who derived the analogous result for pseudodifferential operators. Finally, we write an inverse spectral result for self-adjoint Toeplitz operators on surfaces; more precisely, we show that under some generic hypotheses, the knowledge of the spectrum up to order two in the semiclassical limit allows to recover the principal symbol up to symplectomorphism. This result essentially relies on Bohr-Sommerfeld rules.