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Differential equations arise frequently in modeling of physical systems, often resulting in linear eigenvalue problems. However, when dealing with large physical domains, solving such problems can be computationally expensive. This thesis examines an alternative approach to solving these problems, which involves utilizing absorbing boundary conditions and a Dirichlet-to-Neumann maps to transform the large sparse linear eigenvalue problem into a smaller nonlinear eigenvalue problem (NEP). The NEP is then solved using augmented Newton’s method. The specific equation investigated in this thesis is the two-dimensional Helmholtz equation, defined on the interval (x, y) ∈ [0, 10] × [0, 1], with the absorbing boundary condition introduced at x = 1. The results show a significant reduction in computational time when using this method compared to the original linear problem, making it a valuable tool for solving large linear eigenvalue problems. Another result is that the NEP does not affect the computational error compared to solving the linear problem, which further supports the NEP as an attractive alternative method.

Mes travaux de thèse portent sur la construction de conditions aux limites absorbantes (CLAs) pour des problèmes de propagation d'ondes posés dans des milieux limités par des surfaces régulières. Ces conditions sont nouvelles car elles prennent en compte non seulement les ondes proagatives (comme la plupart des CLAs existantes) mais aussi les ondes évanescentes et rampantes. Elles sont donc plus performantes que les conditions existantes. De plus, elles sont facilement implémentables dans un schéma d'éléments finis de type Galerkine Discontinu (DG) et ne modifie pas la condition de stabilité de Courant-Friedrichs-Lewy (CFL). Ces CLAs ont été implémentées dans un code simulant la propagation des ondes acoustiques ainsi que dans un code simulant la propagation des ondes en régime harmonique. Les comparaisons réalisées entre les nouvelles conditions et celles qui sont les plus utilisées dans la littérature montrent que prendre en compte les ondes évanescentes et les ondes rampantes permet de diminuer les réflexions issues de la frontière artificielle et donc de rapprocher la frontière artificielle du bord de l'obstacle. On limite ainsi les coûts de calcul, ce qui est un des avantages de mes travaux. De plus, compte tenu du fait que les nouvelles CLAs sont écrites pour des frontières quelconques, elles permettent de mieux adapter le domaine de calcul à la forme de l'obstacle et permettent ainsi de diminuer encore plus les coûts de calcul numérique. / In my PhD, I have worked on the construction of absorbing boundary conditions (ABCs) designed for wave propagation problems set in domains bounded by regular surfaces. These conditions are new since they take into account not only propagating waves (as most of the existing ABCs) but also evanescent and creeping waves. Therefore, they outperform the existing ABCs. Moreover, they can be easily implemented in a discontinuous Galerkin finite element scheme and they do not change the Courant-Friedrichs-Lewy stability condition. These ABCs have been implemented in two codes that respectively simulate the propagation of acoustic waves and harmonic waves. The comparisons performed between these ABCs and the ABCs mostly used in the litterature show that when we take into account evanescent and creeping waves, we reduce the reflections coming from the artificial boundary. Therefore, thanks to these new ABCs, the artificial boundary can get closer to the obstacle. Consequently, we reduce the computational costs which is one of the advantages of my work. Moreover, since these new ABCs are written for any kind of boundary, we can adapt the shape of the computational domain and thus we can reduce again the computational costs.

This thesis outlines an iterative approach for determining the scattered wave for two dimensional multiple acoustic scattering problems using high order local absorbing boundary conditions and second order finite difference. We seek to approximate the total wave as it is scattered off of multiple arbitrarily shaped obstacles. This is done by decomposing the scattered wave into the superposition of single scattered waves. We then repeatedly solve the single scattering system for each obstacle, while updating the boundary conditions based off the incident wave and the scattered wave off the other obstacles. We solve each single scattering by enclosing the obstacle in a circular artificial boundary and generating a curvilinear coordinate system for the computational region between the obstacle and the artificial boundary. We impose an absorbing boundary condition, specifically Karp's Farfield Expansion ABC, on the artificial boundary. We use a finite difference method to discretize the governing equations and to discretize the absorbing boundary conditions. This will create a linear system whose solution will approximate the single scattered wave. The forcing vector of the linear system is determined from the total influence on the obstacle boundary from the incident wave and the scattered waves from the other obstacles. In each iteration, we solve the singular acoustic scattering problem for each obstacle by using the scattered wave approximations from the other obstacles obtained from the previous iteration. The iterations continue until the solutions converge. This iterative method scales well to multiple scattering configurations with many obstacles, and achieves errors on the order of 1E-5 in less than five minutes. This is due to using LU factorization to solve the linear systems, paired with parallelization. I will include numerical results which demonstrate the accuracy and advantages of this iterative technique.

La méthode d’imagerie la plus répandue dans l’industrie pétrolière est la RTM (Reverse Time Migration) qui repose sur la simulation de la propagation des ondes dans le sous-sol. Nous nous sommes concentrés sur un propagateur d'ondes élastiques 3D en milieu anisotrope de type TTI (Tilted Transverse Isotropic). Nous avons directement travaillé dans le code de recherche de Total DIVA (Depth Imaging Velocity Analysis), basé sur une discrétisation par la méthode de Galerkin Discontinue et le schéma Leap-Frog, et développé pour le calcul parallèle intensif – HPC (High Performance Computing). Nous avons ciblé plus particulièrement deux contributions possibles qui, si elles supposent des compétences très différentes, ont la même finalité : réduire les coûts de calculs requis pour la simulation. D'une part, les conditions aux limites classiques de type PML (Perfectly Matched Layers) ne sont pas stables dans des milieux TTI. Nous avons proposé de formuler une CLA (Conditions aux Limites Absorbantes) stable dans des milieux anisotropes. La méthode de construction repose sur les propriétés des courbes de lenteur, ce qui donne à notre approche un caractère original. D'autre part, le parallélisme initial, basé sur une décomposition de domaine et des communications par passage de messages à l'aide de la bibliothèque MPI, conduit à un déséquilibrage de charge qui détériore son efficacité parallèle. Nous avons corrigé cela en remplaçant le paradigme parallélisme par l'utilisation de la programmation à base de tâches sur support d'exécution. Cette thèse a été réalisée dans le cadre de l'action de recherche DIP (Depth Imaging Partnership) qui lie la compagnie pétrolière Total et Inria. / The most common method of Seismic Imaging is the RTM (Reverse Time Migration) which depends on wave propagation simulations in the subsurface. We focused on a 3D elastic wave propagator in anisotropic media, more precisely TTI (Tilted Transverse Isotropic). We directly worked in the Total code DIVA (Depth Imaging Velocity Analysis) which is based on a discretization by the Discontinuous Galerkin method and the Leap-Frog scheme, and developed for intensive parallel computing – HPC (High Performance Computing). We choose to especially target two contributions. Although they required very different skills, they share the same goal: to reduce the computational cost of the simulation. On one hand, classical boundary conditions like PML (Perfectly Matched Layers) are unstable in TTI media. We have proposed a formulation of a stable ABC (Absorbing Boundary Condition) in anisotropic media. The technique is based on slowness curve properties, giving to our approach an original side. On the other hand, the initial parallelism, which is based on a domain decomposition and communications by message passing through the MPI library, leads to load-imbalance and so poor parallel efficiency. We have fixed this issue by replacing the paradigm for parallelism by the use of task-based programming through runtime system. This PhD thesis have been done in the framework of the research action DIP (Depth Imaging Partnership) between the Total oil company and Inria.

A realistic description of ionization in intense laser fields is implemented into the Non-Adiabatic Quantum Molecular Dynamics (NA-QMD) formalism. First, the error of a finite basis expansion is considered and a new measure is proposed for time-dependent calculations. This is used to investigate systematically the influence of the used basis set in calculations on the hydrogen atom in intense laser fields. Second, absorbing boundary conditions in basis expansion are introduced via an imaginary potential into the effective one-particle Hamiltonian. It is shown that the used form of the absorber potential is valid in many-electron time-dependent density functional theory calculations, i.e. that only ionized states are affected by the absorbing potential. The absorber is then tested on reference calculations that exist for H and aligned H+2 in intense laser fields. Excellent agreement is found. Additionally, an approximative treatment of the missing electron-nuclear correlations is proposed. It is found in calculations on H+2 that a qualitative improvement of the description of nuclear dynamics results. The extension of the NA-QMD formalism is then used to investigate the alignment behavior of diatomic molecules. Recent experiments on H+2 and H2 are reviewed and explained. It is found that dynamic alignment, i.e. the laser induced rotation of the molecule, plays a central role. The alignment behavior of H+2 and H2 and its intensity dependence is investigated after that. A drastic difference between H+2 and H2 is found in NA-QMD as well as model calculations. Then, the focus is on an astonishing new effect that has been found in N2 calculations. This effect which is called "rotational destabilization" is studied on the model system H+2. Yet, it might be observable only in heavy dimers and might have already been found in an experiment on I2.

A realistic description of ionization in intense laser fields is implemented into the Non-Adiabatic Quantum Molecular Dynamics (NA-QMD) formalism. First, the error of a finite basis expansion is considered and a new measure is proposed for time-dependent calculations. This is used to investigate systematically the influence of the used basis set in calculations on the hydrogen atom in intense laser fields. Second, absorbing boundary conditions in basis expansion are introduced via an imaginary potential into the effective one-particle Hamiltonian. It is shown that the used form of the absorber potential is valid in many-electron time-dependent density functional theory calculations, i.e. that only ionized states are affected by the absorbing potential. The absorber is then tested on reference calculations that exist for H and aligned H+2 in intense laser fields. Excellent agreement is found. Additionally, an approximative treatment of the missing electron-nuclear correlations is proposed. It is found in calculations on H+2 that a qualitative improvement of the description of nuclear dynamics results. The extension of the NA-QMD formalism is then used to investigate the alignment behavior of diatomic molecules. Recent experiments on H+2 and H2 are reviewed and explained. It is found that dynamic alignment, i.e. the laser induced rotation of the molecule, plays a central role. The alignment behavior of H+2 and H2 and its intensity dependence is investigated after that. A drastic difference between H+2 and H2 is found in NA-QMD as well as model calculations. Then, the focus is on an astonishing new effect that has been found in N2 calculations. This effect which is called "rotational destabilization" is studied on the model system H+2. Yet, it might be observable only in heavy dimers and might have already been found in an experiment on I2.