Le liner métallique à confiner le matériau combustible des plaques GenIV doit, pour tenir son rôle, supporter « l'agression » des flux de neutrons rapides et d’impuretés implantées (produits de fission, hélium). Le travail de thèse présenté a contribué à la compréhension des mécanismes de fragilisation dans les métaux sous irradiation : il propose un modèle pour la nucléation et la croissance de bulles de gaz tels que l’hélium. L’approche utilisée couple une démarche de modélisation à une démarche expérimentale. Des mesures de relâchement obtenues par les techniques de spectrométrie de masse (TDS) et d’analyse par la réaction nucléaire (NRA) ainsi que des caractérisations par microscopie électronique en transmission (MET) ont été réalisées. Le développement d’un modèle simplifié de dynamique d’amas a permis d’interpréter le couplage entre la dynamique de relâchement de l’hélium et celle des bulles. Ce modèle a permis d’une part, de simuler les expériences d’implantation/récuit à partir d’un jeu de grandeurs physiques cohérentes avec celle de la littérature, et d’autre part, de mettre en évidence un couplage fort entre les concentrations des espèces libres (atomes d’hélium et lacunes) et la composition moyenne des bulles. Les dynamiques singulières de relâchement du gaz observées expérimentalement ont pu être expliquées par le mûrissement d’une population de bulles, initialement « surpressurisées », qui poursuivent leur croissance en réduisant leur concentration totale et leur pression / The metal liner dedicated to continue the fuel assembly of the Gas Fast Reactor, is intended to resist to a fast neutron flux and the implantation of impurities such as helium and the fission products. This PhD work contributes to the understanding of one of the mechanisms inducing the metal embrittlement under irradiation; it deals with a model that predicts the nucleation and growth of gas bubbles, such as helium, into a metal. The approach of the thesis relies on both theoretical and experimental works. The gas release measurements have been performed with the Nuclear Reaction Analysis (NRA) method and the Thermal Desorption Spectrometry (TDS); the bubbles characterization performed by Transmission Electronic Microscopy (TEM). The development of a simple model for the description of the cluster dynamic (clusters composed by defects and gas atoms) proposes some explanations for the coupling between the dynamics of the helium release and the bubbles evolution. This model enables to simulate the implantation experiments and the following annealing sequences, with a relevant physical dataset and coherent with the literature. Moreover it enhances the strong inference between the species concentration into the bulk (vacancies and helium atoms) and the mean composition of the bubbles. The peculiar dynamics of the gas release observed during the experiments, initially rapid and then significantly reduced , would be due to the ripening of the bubbles, pressurized after the room temperature implantation, which keep on growing and reducing their concentration and internal pressure

This study is concerned with the numerical solution of certain stochastic models of chemical reactions. Such descriptions have been shown to be useful tools when studying biochemical processes inside living cells where classical deterministic rate equations fail to reproduce actual behavior. The main contribution of this thesis lies in its theoretical and practical investigation of different methods for obtaining numerical solutions to such descriptions. In a preliminary study, a simple but often quite effective approach to the moment closure problem is examined. A more advanced program is then developed for obtaining a consistent representation of the high dimensional probability density of the solution. The proposed method gains efficiency by utilizing a rapidly converging representation of certain functions defined over the semi-infinite integer lattice. Another contribution of this study, where the focus instead is on the spatially distributed case, is a suggestion for how to obtain a consistent stochastic reaction-diffusion model over an unstructured grid. Here it is also shown how to efficiently collect samples from the resulting model by making use of a hybrid method. In a final study, a time-parallel stochastic simulation algorithm is suggested and analyzed. Efficiency is here achieved by moving parts of the solution phase into the deterministic regime given that a parallel architecture is available. Necessary background material is developed in three chapters in this summary. An introductory chapter on an accessible level motivates the purpose of considering stochastic models in applied physics. In a second chapter the actual stochastic models considered are developed in a multi-faceted way. Finally, the current state-of-the-art in numerical solution methods is summarized and commented upon.

Made available in DSpace on 2016-06-02T20:16:53Z (GMT). No. of bitstreams: 1 6362.pdf: 1897034 bytes, checksum: c83efb3252adeb24e85652c3a2f8240c (MD5) Previous issue date: 2014-08-26 / Universidade Federal de Sao Carlos / We are interested in understanding the process of Markovian thermalization in quantum systems when we have one or two qubits interacting with a quantum electromagnetic field mode, using the Rabi model, in situations where there is interaction with a reservoir modeling the environment surrounding the system. This analysis of the thermalization is based on the calculation of the eigenvalues of the Liouvillian of the Markovian master equation. We will focus mainly on situations where there is interaction with independent and collective reservoirs, for cases where the subsystems interact with reservoirs at T=0K and T >0K. We investigate situations where there is no thermalization of the system and how this may influence interesting physical properties, such as the statistical properties of the field in the ultra strong scheme using the theory of input-output and quantum correlations between qubits collectively interacting with Markovian reservoirs. / Estamos interessados em entender o processo de termalização em sistemas quânticos markovianos, quando temos um ou dois qubits interagindo com um modo quântico do campo eletromagnético, utilizando o modelo de Rabi, em situações onde há interação com estruturas de reservatório que modelam o ambiente que cerca o sistema. Essa análise da termalização é baseada no cálculo dos autovalores do liouvilliano da equação mestra markoviana. Iremos focar principalmente nas situações onde há interação com reservatórios independentes e coletivos, para casos onde o subsistema interage com reservatórios a T=0K e T >0K. Investigamos situações onde há termalização ou não do sistema e como esse fator pode influenciar nas propriedades físicas interessantes, como, por exemplo, a estatística de detecção de fótons no regime ultra forte utilizando a teoria de entrada e saída e correlações quânticas entre os qubits interagindo com reservatórios markovianos.

Wir wenden die Zufallsmatrixtheorie auf den Lindblad-Superoperator L, d.h. den linearen Superoperator der Lindblad-Gleichung an und untersuchen die Verteilung und die Korrelationen der Eigenwerte von L zur Charakterisierung der Dynamik komplexer offener Quantensysteme. Zufallsmatrixensembles für L werden über Ensembles hermitescher und positiver Matrizen definiert, die alle freien Koeffizienten der Lindblad-Gleichung enthalten. Wir bestimmen Mittelwert und Breiten der Verteilung der von Null verschiedenen Eigenwerte von L in der komplexen Ebene und zeigen, wie diese Verteilung von den Verteilungen und Korrelationen der Eigenwerte der Koeffizientenmatrizen abhängt. In vielerlei Hinsicht ähneln die Ensembles für L dem Ginibreschen orthogonalen Ensemble. Beispielsweise finden wir das gleiche Abstoßungsverhalten zwischen benachbarten Eigenwerten. Alle Ergebnisse werden mit denen einer früheren Zufallsmatrixanalyse von Ratengleichungen verglichen. / Random matrix theory is applied to the Lindblad superoperator L, i.e., the linear superoperator of the Lindblad equation. We study the distribution and correlations of eigenvalues of L to characterize the dynamics of complex open quantum systems. Random matrix ensembles for L are given in terms of ensembles of hermitian and positive matrices, which contain all free coefficients of the Lindblad equation. We determine mean and widths of the distribution of the nonzero eigenvalues of L in the complex plane and show how this distribution depends on the distributions and correlations of eigenvalues of the matrices of coefficients. In many respects the ensembles for L resemble the Ginibre orthogonal ensemble. For instance, we find the same repulsion characteristics for neighboring eigenvalues. All results are compared to an earlier work on random matrix theory for rate equations.

Operads are objects that model operations with several inputs and one output. We define such structures in the context of graphs, namely oriented trees. Then we generalize operads to properads and modular operads by taking general graphs with, or without, orientation. Further we construct the cobar complex of operads and properads and illustrate the construction on the examples of the associative operad Ass and the Frobenius properad Frob. Algebras over the cobar complex of operads correspond to certain homotopy algebras, for our example of Ass it is A1. We find its Maurer-Cartan equation and convert it from coderivations to derivations. Similarly we find the Maurer-Cartan equation for cobar complex of Frobenius properad. Powered by TCPDF (www.tcpdf.org)

This dissertation presents a theoretical study of arbitrary discretizations of general nonequilibrium and non-steady-state systems. It will be shown that, without requiring the partitions of the phase-space to fulfill certain assumptions, such as culminating in Markovian partitions, a Markov chain can be constructed which has the same macro-change of probability of the occupation of the states as the original process. This is true for any classical and semiclassical system under any discrete or continuous, deterministic or stochastic, Markovian or non-Markovian dynamics. Restricted to classical and semi-classical systems, a formalism is developed which treats the projection of arbitrary (multidimensional) complex systems onto a discrete set of states of an abstract state-space using time and ensemble sampled transitions between the states of the trajectories of the original process. This formalism is then used to develop expressions for the mean first passage time and (in the case of projections resulting in pseudo-one-dimensional motion) for the individual residence times of the states using just the time and ensemble sampled transition rates. The theoretical work is illustrated by several numerical examples of non-linear diffusion processes. Those include the escape over a Kramers potential and a rough energy barrier, the escape from an entropic barrier, the folding process of a toy model of a linear polymer chain and the escape over a fluctuating barrier. The latter is an example of a non- Markovian dynamics of the original process. The results for the mean first passage time and the residence times (using both physically meaningful and non-meaningful partitions of the phase-space) confirms the theory. With an accuracy restricted only by the resolution of the measurement and/or the finite sampling size, the values of the mean first passage time of the projected process agree with those of a direct measurement on the original dynamics and with any available semi-analytical solution.

We present results that span three interconnected domains. Initially, our analysis is centred on Backward Stochastic Differential Equations (BSDEs) featuring time-delayed generators. Subsequently, we direct our interest towards Mean Field Games (MFGs) incorporating absorption aspects, with a focus on the corresponding Master Equation within a confined domain under the imposition of Dirichlet boundary conditions. The investigation culminates in exploring pertinent Machine Learning methodologies applied to financial and economic decision-making processes.

Cette thèse traite du problème de la réduction de modèle pour les systèmes quantiquesouverts possédant différentes échelles de temps, également connu sous le nom d’éliminationadiabatique. L’objectif est d’obtenir une méthode générale d’élimination adiabatiqueassurant la structure quantique du modèle réduit.On considère un système quantique ouvert, décrit par une équation maîtresse deLindblad possédant deux échelles de temps, la dynamique rapide faisant converger lesystème vers un état d’équilibre. Les systèmes associés à un état d’équilibre unique ouune variété d’états d’équilibre ("decoherence-free space") sont considérés. La dynamiquelente est traitée comme une perturbation. En utilisant la séparation des échelles de temps,on développe une nouvelle technique d’élimination adiabatique pour obtenir, à n’importequel ordre, le modèle réduit décrivant les variables lentes. Cette méthode, basée sur undéveloppement asymptotique et la théorie géométrique des perturbations singulières, assureune bonne interprétation physique du modèle réduit au second ordre en exprimant ladynamique réduite sous une forme de Lindblad et la paramétrisation définissant la variétélente dans une forme de Kraus (préservant la trace et complètement positif). On obtientainsi des formules explicites, pour calculer le modèle réduit jusqu’au second ordre, dans lecas des systèmes composites faiblement couplés, de façon Hamiltonienne ou en cascade;des premiers résultats au troisième ordre sont présentés. Pour les systèmes possédant unevariété d’états d’équilibre, des formules explicites pour calculer le modèle réduit jusqu’ausecond ordre sont également obtenues. / This thesis addresses the model reduction problem for open quantum systems with differenttime-scales, also called adiabatic elimination. The objective is to derive a generic adiabaticelimination technique preserving the quantum structure for the reduced model.We consider an open quantum system, described by a Lindblad master equation withtwo time-scales, where the fast time-scale drives the system towards an equilibrium state.The cases of a unique steady state and a manifold of steady states (decoherence-free space)are considered. The slow dynamics is treated as a perturbation. Using the time-scaleseparation, we developed a new adiabatic elimination technique to derive at any orderthe reduced model describing the slow variables. The method, based on an asymptoticexpansion and geometric singular perturbation theory, ensures the physical interpretationof the reduced second-order model by giving the reduced dynamics in a Lindblad formand the mapping defining the slow manifold as a completely positive trace-preserving map(Kraus map) form. We give explicit second-order formulas, to compute the reduced model,for composite systems with weak - Hamiltonian or cascade - coupling between the twosubsystems and preliminary results on the third order. For systems with decoherence-freespace, explicit second order formulas are as well derived.

In this Master’s thesis, we have focused on the description of three-level quantum systems through master equations for their density matrix, involving a recently proposed non-linear thermodynamic one. The first part is focused on a three-level system interacting with two heat baths, a hot and a cold one. We investigated the rate of heat flow from the hot to the cold bath through the quantum system, and how the steady-state is approached. Additional calculations here refer to the rate of entropy production and the evolution of all elements of the density matrix of the system from an arbitrary initial state to their equilibrium or steady-state value. The results are compared against those of a linear, Lindblad-type master equation designed so that for a quantum system interacting with only one heat bath, the same final Gibbs steady state is attained. In the second part of this thesis, we focus on the electromagnetically induced transparency (EIT), a phenomenon typically achievable only in atoms with specific energy structures. For a three level system (to which the present study has focused), for example, EIT requires two dipole allowed transitions (the 1-3 and the 2-3) and one forbidden (the 1-2). The phenomenon is observed when a strong laser (termed the control laser) is tuned to the resonant frequency of the upper two levels. Then, as a weak probe laser is scanned in frequency across the other transition, the medium is observed to exhibit both: a) transparency at what was the maximal absorption in the absence of the coupling field, and b) large dispersion effects at the atomic resonance. We discuss the Hamiltonian describing the phenomenon and we present results from two types of master equations: a) an empirically modified Von-Neumann one allowing for decays from each energy state, and b) a typical Lindblad one, with time-dependent operators. In the first case, an analytical solution is possible, which has been confirmed through a direct solution of the full master equation. In the second case, only numerical results can be obtained. We present and compare results from the two master equations for the susceptibility of the system with respect to the probe field, and we discuss them in light also of available experimental data for this very important phenomenon. / Η παρούσα εργασία επικεντρώνεται στην περιγραφή των κβαντικών συστημάτων τριών καταστάσεων μέσω εξισώσεων master για την μήτρα πυκνότητας πιθανότητάς τους (density matrix), συμπεριλαμβάνοντας μία πρόσφατα προτεινόμενη μη-γραμμική θερμοδυναμική εξίσωση. Το πρώτο μέρος εστιάζει σε ένα σύστημα τριών καταστάσεων το οποίο βρίσκεται σε αλληλεπίδραση με δύο λουτρά θερμότητας, ένα θερμό και ένα ψυχρό. Εξετάζεται ο ρυθμός ροής θερμότητας από το θερμό προς το ψυχρό λουτρό μέσω του κβαντικού συστήματος, και με ποιον τρόπο επιτυγχάνεται η μόνιμη κατάσταση. Επιπλέον υπολογισμοί αναφέρονται στον ρυθμό παραγωγής της εντροπίας και στην εξέλιξη όλων των στοιχείων της μήτρας πυκνότητας πιθανότητας από μία τυχαία αρχική κατάσταση προς την ισορροπία ή τη μόνιμη κατάσταση. Τα αποτελέσματα παρουσιάζονται συγκριτικά με εκείνα μιας γραμμικής, τύπου Lindblad master εξίσωσης, κατάλληλα σχεδιασμένης ώστε στην ειδική περίπτωση ενός κβαντικού συστήματος σε αλληλεπίδραση με ένα λουτρό θερμότητας επιτυγχάνεται η ίδια τελική μόνιμη κατάσταση Gibbs. Στο δεύτερο μέρος, εστιάζουμε στην ηλεκτρομαγνητικά επαγόμενη διαφάνεια (electromagnetically induced transparency (EIT)), ένα φαινόμενο το οποίο τυπικά είναι εφικτό μόνο σε άτομα με ειδικές ενεργειακές δομές. Για ένα σύστημα τριών καταστάσεων (στο οποίο επικεντρώνεται η παρούσα εργασία), για παράδειγμα, το ΕΙΤ απαιτεί δύο διπολικά επιτρεπτές μεταβάσεις (την 1-3 και την 2-3) και μία απαγορευμένη (την 1-2). Το φαινόμενο παρατηρείται όταν ένα ισχυρό laser (το αποκαλούμενο ως control laser) συντονίζεται στη συχνότητα των δύο άνω ενεργειακών σταθμών. Τότε, καθώς ένα ασθενές probe laser ανιχνεύεται με συχνότητα όμοια με της άλλης επιτρεπόμενης μετάβασης, το μέσο παρατηρείται να εμφανίζει τα εξής: α) διαφάνεια στο σημείο μέγιστης απορρόφησης απουσία του control πεδίου, και β) έντονα φαινόμενα διασποράς στον ατομικό συντονισμό. Θα συζητήσουμε τη Χαμιλτονιανή που περιγράφει το φαινόμενο και θα παρουσιάσουμε αποτελέσματα από δύο εξισώσεις master: α) μία εμπειρική τροποποιημένη Von-Neumann εξίσωση επιτρέποντας τις απώλειες από κάθε ενεργειακή κατάσταση, και β) μία τυπική Lindblad εξίσωση, με χρόνο-εξαρτώμενους τελεστές. Στην πρώτη περίπτωση, είναι πιθανή η εύρεση μιας αναλυτικής λύσης, η οποία έχει επιβεβαιωθεί μέσω μιας άμεσης (direct) λύσης της πλήρους εξίσωσης master. Στη δεύτερη περίπτωση, μπορούν να ληφθούν μόνο αριθμητικά αποτελέσματα. Παρουσιάζονται και συγκρίνονται τα αποτελέσματα που ελήφθησαν από τις δύο master εξισώσεις και αφορούν την επιδεκτικότητα (susceptibility) του συστήματος σε σχέση με το probe πεδίο, και τέλος συζητιούνται σε σχέση με διαθέσιμα πειραματικά δεδομένα γι’ αυτό το πολύ σημαντικό φαινόμενο.

Quantification of stochastic or quantum systems by a joint probability density or wave function is a notoriously difficult computational problem, since the solution depends on all possible states (or realizations) of the system. Due to this combinatorial flavor, even a system containing as few as ten particles may yield as many as $10^{10}$ discretized states. None of even modern supercomputers are capable to cope with this curse of dimensionality straightforwardly, when the amount of quantum particles, for example, grows up to more or less interesting order of hundreds. A traditional approach for a long time was to avoid models formulated in terms of probabilistic functions, and simulate particular system realizations in a randomized process. Since different times in different communities, data-sparse methods came into play. Generally, they aim to define all data points indirectly, by a map from a low amount of representers, and recast all operations (e.g. linear system solution) from the initial data to the effective parameters. The most advanced techniques can be applied (at least, tried) to any given array, and do not rely explicitly on its origin. The current work contributes further progress to this area in the particular direction: tensor product methods for separation of variables. The separation of variables has a long history, and is based on the following elementary concept: a function of many variables may be expanded as a product of univariate functions. On the discrete level, a function is encoded by an array of its values, or a tensor. Therefore, instead of a huge initial array, the separation of variables allows to work with univariate factors with much less efforts. The dissertation contains a short overview of existing tensor representations: canonical PARAFAC, Hierarchical Tucker, Tensor Train (TT) formats, as well as the artificial tensorisation, resulting in the Quantized Tensor Train (QTT) approximation method. The contribution of the dissertation consists in both theoretical constructions and practical numerical algorithms for high-dimensional models, illustrated on the examples of the Fokker-Planck and the chemical master equations. Both arise from stochastic dynamical processes in multiconfigurational systems, and govern the evolution of the probability function in time. A special focus is put on time propagation schemes and their properties related to tensor product methods. We show that these applications yield large-scale systems of linear equations, and prove analytical separable representations of the involved functions and operators. We propose a new combined tensor format (QTT-Tucker), which descends from the TT format (hence TT algorithms may be generalized smoothly), but provides complexity reduction by an order of magnitude. We develop a robust iterative solution algorithm, constituting most advantageous properties of the classical iterative methods from numerical analysis and alternating density matrix renormalization group (DMRG) techniques from quantum physics. Numerical experiments confirm that the new method is preferable to DMRG algorithms. It is as fast as the simplest alternating schemes, but as reliable and accurate as the Krylov methods in linear algebra.