We utilize the multi Davydov-Ansatz, an Ansatz of the bosonic many-body wave function in terms of moving Gaussian basis functions, to illuminate several aspects of open quantum system dynamics and quantum many-body theory. By two artifices alongside the time-dependent variational principle we extract from this Ansatz, commonly considered ill-behaved and not converging, a highly stable and converging method. Its extremely favourable scaling of the numerical effort with the number of degrees of freedom facilitates exploration of the zero and non-zero temperature physics of both system and environment of open quantum systems in the strong coupling regime, even in cases where the system is laser-driven. The discovery that strongly coupling a system to an environment may, apart from the introduction of dissipation and decoherence also serve as a resource for the system has fuelled the research on strongly correlated open quantum systems. Although the advent of ultra powerful data processors enables advanced methods to tackle these systems, their explicit treatment without further assumptions remains an eminently challenging task. With the multi Davydov-Ansatz we numerically exactly calculate the dynamics of various open systems coupled strongly to an environment. In particular, we illuminate diverse aspects of laser-driven molecular dynamics in dissipative environments. Based on a rigorous investigation of the time-dependent variational principle for moving Gaussian basis functions, we systematically develop a linear algebra formulation of the system of equations of motion for the Ansatz parameters. On its basis we precisely isolate the origin of the issues related to the multi Davydov-Ansatz and solve the long-standing convergence problem of the method by a regularization termed apoptosis. We show exemplary for the ohmic and sub-ohmic Spin-Boson model that apoptosis renders the multi Davydov-Ansatz a highly stable method with an outstanding speed of convergence, suited to numerically exactly reproduce the dynamics of the model at surprisingly humble numerical effort even for strong coupling strengths. Furthermore, since they are not suited to efficiently reproduce Fock number states in many-body systems, we shed some light on possible extensions of the Gaussian basis functions in the multi Davydov-Ansatz in terms of displaced number states and in terms of squeezed states. In particular we argue that due to the emergence of an inappropriate number of equations of motion, there is no straightforward generalization of the multi Davydov-Ansatz by displaced number states. For the purpose of further optimization of the multi Davydov-Ansatz, we investigate in detail the impact on the numerical effort of different representations of an open system's environment. In particular, different frequency discretizations for given continuous spectral densities are examined with respect to the speed of convergence of the system dynamics to the continuum limit. We utilize a Windowed Fourier Transform as an a priori measure for the quality of the discretized representation of bath correlations. Furthermore, efficient representations of the environment for shifted initial conditions in general and non-zero temperature in particular are found systematically. As an alternative representation of an environment of mutually uncoupled harmonic oscillators, we investigate an environment represented in terms of a linear chain of effective modes. In this context we detail how to consistently reformulate the effective mode representation in second quantization, removing inadvertent double excitations introduced by the original formulation. We show that the alternative representation is beneficial in cases where the bath spectral density is highly structured, while for the ohmic and sub-ohmic spectral density of the Spin-Boson model it is of no advantage. Once we have identified the numerically most efficient representation of the environment, we apply the multi Davydov-Ansatz in order to illuminate several aspects of open quantum system dynamics whose investigation has previously remained occlusive. In particular, the access to the exact dynamics of the environmental degrees of freedom allows to shed light on the question for the channels through which energy can be interchanged between system and environment in the considered systems. Firstly, in a system-bath setup we survey the vibrational relaxation dynamics of deuterium dimers at a silicon surface. The investigation of the relaxation dynamics requires the quantum mechanical treatment of multiple system levels, which in turn prohibits a treatment of the environmental dynamics on a perturbative level. We demonstrate that the multi Davydov-Ansatz allows for a numerically exact calculation of the system dynamics with multiple system levels and a huge number of surface vibrations explicitly taken into account. Furthermore, due to the structure of the spectral density of the environment, the effective mode representation allows for this system to dramatically reduce the numerical effort. Secondly we shall investigate in detail the relaxation dynamics of an exciton in a one-dimensional molecular crystal. Since the strong coupling regime renders highly complicated the phonon dynamics, apoptosis turns out to be inevitably required in order to reliably converge the system dynamics. We show that the multi Davydov-Ansatz equipped with apoptosis allows for an extremely efficient calculation of the exciton and phonon dynamics, for both large hopping integrals and large molecular crystals. Furthermore we illuminate diverse aspects of laser-driven molecular dynamics in a dissipative environment. By restriction to two electronic energy levels we determine the channels through which system and environment interchange energy in the vicinity of an avoided crossing in a dissipative Landau-Zener model. In particular, we reveal that the final transition probability can be tuned by coupling to the environment for both diagonal and off-diagonal coupling. By appropriately adjusting the initial excitation of the system, the final transition probability is shown to converge to a fixed value for increasing coupling. Finally, we investigate in detail laser-induced population transfer by rapid adiabatic passage in a dissipative environment. By application of the multi Davydov-Ansatz it is shown for zero as well as for non-zero temperature that strongly coupling the system to an environment can serve as a resource for the population inversion. In particular, we shall examine how the coupling to the environment compensates for the decay channels in the system even if the laser pulse is only weakly chirped.:1. Introduction 2. Prerequisites 2.1. Harmonic oscillator basics 2.2. Canonical coherent states of the harmonic oscillator 2.3. Overcompleteness of CS and the Segal-Bargmann transformation 2.4. Density operator representation in terms of CS 2.5. Ideal squeezed states 2.6. Displaced number states 2.7. On the variational principle 3. Real time propagation with CS 3.1. Variational principle with CS 3.1.1. Gauge freedom in the vMCG Ansatz 3.1.2. Equations of motion for the vMCG Ansatz 3.2. Standard form of the linear system 3.3. Regularity of the coefficient matrix 3.3.1. Regularization in the case of vanishing coefficients 3.3.2. Apoptosis of CS 3.4. The route to Semiclassics 3.5. Variational principle with DNS and squeezed states 3.6. The multi Davydov-Ansatz 3.7. The multi Davydov-Ansatz at non-zero temperature 4. Open Quantum Systems 4.1. System-Bath Hamiltonian 4.2. The road to classical dissipation 4.3. The impact of apoptosis and regularization of the 𝜌-matrix 4.3.1. Multi Davydov-Ansatz for the Quantum Rabi model 4.3.2. Multi Davydov-Ansatz and the Spin-Boson model 4.3.2.1. Spin-Boson model in the ohmic regime 4.3.2.2. Spin-Boson model in the sub-ohmic regime 4.4. The Windowed Fourier Transform 4.5. The sub-ohmic case and the problem of oversampling 4.5.1. On the polarized initial condition 4.5.2. On the treatment of non-zero temperature 4.6. The Effective Mode Representation 5. Applications 5.1. Vibrational relaxation dynamics at surfaces 5.2. Relaxation dynamics of the Holstein polaron 5.3. The dissipative Landau Zener Model 5.3.1. Coupling to a single environmental mode 5.3.2. Coupling to multiple environmental modes 5.4. Rapid Adiabatic Passage with a dissipative environment 6. Summary And Outlook List of abbreviations Appendix A. Closure relation of displaced number states B. Hamilton equations: classical vs. CCS for a Morse oscillator C. Equations of motion for the multi Davydov-Ansatz C.1. D2-Ansatz C.2. D1-Ansatz D. Details of implementation E. Calculation of the BCF F. Calculation of the polarized initial condition for 𝑇 = 0 Bibliography List of publications

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When modeling interest rates, using strong formulations of underlying differential equations is prone to bad numerical approximations and high computational costs, due to close to non-smoothness in the probability density function of the interest rate. To circumvent these problems, a weak formulation of the Fokker–Planck equation using Gaussian radial basis functions is suggested. This approach is used in a parameter estimation process for two interest rate models: the Vasicek model and the Cox–Ingersoll–Ross model. In this thesis, such an approach is shown to yield good numerical approximations at low computational costs.

This thesis explores the application of Radial Basis Functions (RBFs) to fluid dynamical problems. In particular, stationary Stokes and Navier-Stokes equations are solved using RBF collocation method. An existing approach from the literature, is enchanced by an additional polynomial basis and a new preconditioner. A faster method based on the partition of unity is introduced for stationary Stokes equations. Finally, a global method based on Picard linearization is introduced for stationary Navier-Stokes equations. / Denna avhandling utforskar tillämpningen av Radial Basis Functions (RBF) på dynamiska problem med vätskor. I synnerhet löses stationära Stokes och Navier-Stokes ekvationer lösas med hjälp av RBF-samlokaliseringsmetoden. En befintlig metod från litteraturen, förbättras genom en ytterligare polynombas och en ny förkonditionering. En snabbare metod baserad på enhetens partition introduceras för stationära Stokes-ekvationer. Slutligen introduceras en global metod baserad på Picard linjärisering för stationära Navier-Stokes ekvationer.

No / An investigation of the surface current distribution in a normal-mode helical antenna (NMHA) is reported. This enables precise prediction of the performance of NMHAs, since traditional wire-antenna simulations ignore important details, such as non-uniform and transverse current distributions. A moment-method formulation is developed, using two-dimensional basis functions to represent the total non-uniform surface current distribution over the surface of the wire of the helix. Piecewise-sinusoidal basis functions are employed in two normal directions, with an exact kernel formulation and application of Galerkin's solution method. The numerical solution of the singular integrals associated with self-impedance terms was computed with a very low relative error. The surface current distribution was computed for different helix geometries. It was found that the axially-directed component of the current distribution around the surface of the wire was highly non-uniform and that there was also a significant circumferential current flow due to inter-turn capacitance, both effects that are overlooked by standard filamentary current representations.

Réalisé en cotutelle avec l'Université Bordeaux 1 (France) / En synthèse d'images, le principal calcul à effectuer pour générer une image a été formalisé dans une équation appelée équation du rendu [Kajiya1986]. Cette équation est la intègre la conservation de l'\'energie dans le transport de la lumi\`ere. Elle stipule que l'énergie lumineuse renvoyée, par les objets d'une scène, dans une direction donnée est égale à la somme de l'énergie émise et réfléchie par ceux-ci. De plus, l'énergie réfléchie par un élément de surface est définie comme la convolution de l'éclairement incident avec une fonction de réflectance. Cette dernière modélise le matériau (au sens physique) de l'objet et joue le rôle d'un filtre directionnel et énergétique dans l'équation du rendu, simulant ainsi la manière dont la surface se comporte vis-à-vis d'une réflexion. Dans ce mémoire de thèse, nous introduisons de nouvelles représentations pour la fonction de réflectance ainsi que pour la représentation de l'éclairement incident. Dans la première partie de ce mémoire, nous proposons deux nouveaux modèles pour représenter la fonction de réflectance. Le premier modèle s'inscrit dans une démarche artistique et est destiné à faciliter la création et l'édition des reflets spéculaires. Son principe est de laisser l'utilisateur peindre et esquisser les caractéristiques (forme, couleur, gradient et texture) du reflet spéculaire dans un plan de dessin paramétrisé en fonction de la direction de la réflexion miroir de la lumière. Le but du second modèle est de représenter de manière compacte et efficace les mesures des matériaux isotropes. Pour ce faire, nous introduisons une nouvelle représentation à base de polynômes rationnels. Les coefficients de ces derniers sont obtenus à l'aide d'un processus d'approximation qui garantit une solution optimale au sens de la convergence. Dans la seconde partie de ce mémoire, nous introduisons une nouvelle représentation volumétrique pour l'éclairement indirect représenté directionnellement à l'aide de vecteurs d'irradiance. Nous montrons que notre représentation est compacte et robuste aux variations géométriques et qu'elle peut être utilisée comme système de cache pour du rendu temps réel ou non, ainsi que dans le cadre de la transmission progressive des données (streaming). Enfin, nous proposons deux types de modifications de l'éclairement incident afin de mettre en valeur les détails et les formes d'une surface. Le première modification consiste à perturber les directions de l'éclairement incident tandis que la seconde consiste à en modifier l'intensité. / In image synthesis, the main computation involved to generate an image is characterized by an equation named rendering equation [Kajiya1986]. This equation represents the law of energy conservation. It stipulates that the light emanating from the scene objects is the sum of the emitted energy and the reflected energy. Moreover, the reflected energy at a surface point is defined as the convolution of the incoming lighting with a reflectance function. The reflectance function models the object material and represents, in the rendering equation, a directional and energetic filter that describes the surface behavior regarding the reflection. In this thesis, we introduce new representations for the reflectance function and the incoming lighting. In the first part of this thesis, we propose two new models for the reflectance function. The first model is targeted for artists to help them create and edit highlights. Our main idea is to let the user paint and sketch highlight characteristics (shape, color, gradient and texture) in a plane parametrized by the incident lighting direction. The second model is designed to represent efficiently isotropic material data. To achieve this result, we introduce a new representation of the reflectance function that uses rational polynomials. Their coefficients are computed using a fitting process that guarantees an optimal solution regarding convergence. In the second part of this thesis, we introduce a new volumetric structure for indirect illumination that is directionally represented with irradiance vector. We show that our representation is compact and robust to geometric variations, that it can be used as caching system for interactive and offline rendering and that it can also be transmitted with streaming techniques. Finally, we introduce two modifications of the incoming lighting to improve the shape depiction of a surface. The first modification consists in warping the incoming light directions whereas the second one consists in scaling the intensity of each light source.

Construire une surface lisse d'un objet 3D est un problème important dans de nombreuses applications graphiques. En particulier, les méthodes de subdivision permettent de passer facilement d'un maillage discret à une surface continue. Un problème général résultant de la subdivision de deux maillages initialement connectés le long d'un bord est l'apparition de fissures ou de trous entre eux. Ces fissures produisent non seulement des formes indésirables, mais induisent aussi des difficultés pour les traitements ultérieurs. Il faut donc réparer ces défauts de sorte que la surface obtenue soit lisse et puisse être subdivisée ou modifiée. Nous proposons de nouvelles méthodes pour relier deux maillages avec des résolutions différentes en utilisant une transformée en ondelettes B-splines et une approximation locale ou une interpolation locale à l'aide de fonctions de base radiales (RBF). Ces procédés génèrent un maillage de connexion où la continuité est contrôlée. La résolution du maillage est ajustable pour respecter le changement de résolution entre les zones grossières et fines. En outre, nous présentons des méthodes pour combler les trous à n-côtés, et le raffinement des maillages grâce à un schéma de subdivision adaptative. Nous avons conçu, implémenté et testé les algorithmes en MatLab pour illustrer nos méthodes et montrer des résultats expérimentaux. Ces algorithmes sont mis en oeuvre sur de nombreux modèles d'objets 3D avec des formes complexes. En outre, nous avons fourni des approches différentes pour chaque problème. Ainsi, les résultats des différentes approches sont comparés et évalués afin d'exploiter les avantages et les inconvénients de ces approches. / Constructing a smooth surface of a 3D object is an important problem in many graphical applications. In particular, subdivision methods permit to pass easily from a discrete mesh to a continuous surface. A generic problem arising from subdividing two meshes initially connected along a common boundary is the occurrence of cracks or holes between them. These cracks not only produce undesired shapes, but also bring serious trouble for further mesh processing. They must be removed or filled so that the produced surface is smooth and can be further subdivided or edited. In order to remove cracks, we propose new methods for joining two meshes with different resolutions using a Lifted B-spline wavelet transform and a local approximation or radial basis function (RBF) local interpolation. These methods generate a connecting mesh where continuity is controlled from one boundary to the other and the connecting mesh can change gradually in resolution between coarse and fine areas. Additionally, we introduce methods for filling n-sided holes, and refining meshes with an adaptive subdivision scheme. We have designed, implemented, and tested the algorithms in MatLab to illustrate our proposed methods and show experimental results. These algorithms are implemented on many 3D object models with complex shapes. Additionally, we have provided some different approaches for each problem. Thus, results from the different approaches are compared and evaluated to exploit the advantages and disadvantages of these approaches.

O Método da Coordenada Geradora Hartree-Fock Polinomial (pMCG-HF), desenvolvido por R.C. Barbosa e A.B.F. da Silva [1], é uma ferramenta matemática valiosa que permite gerar funções de base (também conhecidas como conjuntos de base). As funções de base geradas por este método têm um bom comportamento e são capazes de calcular valores precisos de propriedades eletrônicas moleculares. Porém, depois de gerar funções de base do hidrogênio até o flúor [2], fez-se necessário a adição de expoentes à função de base, correspondentes a cada átomo, para melhor adaptação à realização dos cálculos moleculares. Estas funções adicionais são o que chamamos de funções de polarização. A adição de funções de polarização, através de otimização computacional, é muito custosa, deste modo o desenvolvimento de uma regra de polarização para se esquivar desta otimização é de grande importância e por isso se transforma na beleza e no objetivo deste trabalho. Portanto, nesta dissertação, estudar-se-á um procedimento para escolher funções de polarização que reduza drasticamente o tempo computacional, no sentido de permitir uma seleção, mais simples, de expoentes da própria função de base primitiva para serem usadas nas funções de polarização p, d, f, g, etc. para a obtenção de propriedades moleculares calculadas através de métodos químico-quânticos / The polynomial generate coordinate method pGCM developed by R.C. Barbosa and A.B.F. da Silva [1] is an remarkble mathematic tool for the generation of basis functions (also known as basis sets). The basis sets generated from this method have a good behavior and are able to produce accurate values for electronic molecular properties. In fact, after generating a basis set [2] we need to add a set of exponent functions in order to better adequate a basis set to perform molecular calculations. These sets of additional functions are called polarizations functions. This work provides a methodology where the polarization functions are obtained from the initial basis set (the primitive set) without optimizing them separately by using optimization algorithms that are, computationally speaking, very costly. This procedure reduces drastically the computational time used to find polarization functions to be used in molecular quantum chemical calculations. Our methodology permits to choose the polarization functions directly from the primitive orbital exponents of each atomic symmetry s, p, d, f etc. in a very simple manner. The finding of polarization functions using our methodology was performed with several quantum chemical methods.