Αντικείμενο της παρούσης διδακτορικής διατριβής αποτελεί ο υπολογισμός των ηλεκτρικών πολυπολικών ροπών (διπολική έως και δεκαεξαπολική) ακετυλενικών αλυσίδων οι οποίες υπάγονται στους γενικούς τύπους H-(C≡C)n-H, Χ-(C≡C)n-H και Χ-(C≡C)n-X, n=1–7, X=F, Cl, Br, I, CN, NC, η συστηματική μελέτη των (υπερ)πολωσιμοτήτων των μη υποκατεστημένων ακετυλενικών αλυσίδων Η-(C≡C)n- H, n=3–7 και τέλος ο υπολογισμός των ηλεκτρικών ιδιοτήτων αλληλεπίδρασης συστημάτων του τύπου Η-(C≡C)n-H…Ηe, n=1–7. Σε όλες τις περιπτώσεις χρησιμοποιήθηκαν οι ab initio μέθοδοι SCF και MP2 καθώς και οι ευρέως χρησιμοποιούμενες DFT μέθοδοι B3LYP, B3PW91 και mPW1PW91. Στους υπολογισμούς των ηλεκτρικών πολυπολικών ροπών χρησιμοποιήθηκε η βάση ccpVDZ σε όλες τις περιπτώσεις και ιδιαίτερη έμφαση δόθηκε στον τρόπο μεταβολής των υπό μελέτη ιδιοτήτων με την μεταβολή του υποκαταστάτη στα άκρα της αλυσίδας. Στους υπολογισμούς των ηλεκτρικών (υπερ)πολωσιμοτήτων των μη υποκατεστημένων ακετυλενικών αλυσίδων Η-(C≡C)n-H χρησιμοποιήθηκαν ελάχιστα πολωμένα σύνολα βάσης και πραγματοποιήθηκε σύγκριση με τα αποτελέσματα που προέκυψαν από την χρήση μεγαλύτερων συνόλων βάσης. Για τον υπολογισμό των εν λόγω ιδιοτήτων χρησιμοποιήθηκε η μέθοδος του πεπερασμένου πεδίου. Τέλος πραγματοποιήθηκαν υπολογισμοί των ηλεκτρικών ιδιοτήτων αλληλεπίδρασης συστημάτων Η-(C≡C)n-H…Ηe για δυο συγκεκριμένες διαμορφώσεις ενώ για την αποφυγή του σφάλματος υπέρθεσης συνόλου βάσης χρησιμοποιήθηκε η υπερμοριακή προσέγγιση των Boys-Bernardi. / The purpose of the present doctoral dissertation is the calculation of the electric multipole moments (dipole up to hexadecapole) of acetylenic chains under the general formulas H-(C≡C)n-H, Χ-(C≡C)n-H and Χ-(C≡C)n-X, n=1–7, X=F, Cl, Br, I, CN, NC, the systematic study of the (hyper)polarizabilities of the non substituted acetylenic chains Η-(C≡C)n-H, n=3–7 and finally the calculation of interaction induced electric properties of systems of the general formula Η-(C≡C)n-H…Ηe, n=1– 7. In all cases considered the ab initio SCF and MP2 methods have been used along with the very popular DFT methods B3LYP, B3PW91 and mPW1PW91. For the electric multipole moment calculations the cc-pVDZ basis set has been used in all cases and special attention has been paid in the way the properties of interest change by changing the substituent at the ends of the acetylenic chains. For the electric (hyper)polarizability calculations on the non substituted acetylenic chains H-(C≡C)n- H minimally polarized basis sets have been used and comparison was made with the results obtained by using larger basis sets. In order to calculate the above mentioned properties the finite field method was applied. Finally, calculations were performed in order to calculate the interaction induced electric properties of the systems Η-(C≡C)n- H…Ηe for two particular configurations while in order to avoid the basis set superposition error the Boys-Bernardi counterpoise method has been applied.

We present algorithms and implementations that overcome obstacles in the migration of the Fast Multipole Method (FMM), one of the most important algorithms in computational science and engineering, to exascale computing. Emerging architectural approaches to exascale computing are all characterized by data movement rates that are slow relative to the demand of aggregate floating point capability, resulting in performance that is bandwidth limited. Practical parallel applications of FMM are impeded in their scaling by irregularity of domains and dominance of collective tree communication, which is known not to scale well. We introduce novel ideas that improve partitioning of the N-body problem with boundary distribution through a sampling-based mechanism that hybridizes two well-known partitioning techniques, Hashed Octree (HOT) and Orthogonal Recursive Bisection (ORB). To reduce communication cost, we employ two methodologies. First, we directly utilize features available in parallel runtime systems to enable asynchronous computing and overlap it with communication. Second, we present Hierarchical Sparse Data Exchange (HSDX), a new all-to-all algorithm that inherently relieves communication by relaying sparse data in a few steps of neighbor exchanges. HSDX exhibits superior scalability and improves relative performance compared to the default MPI alltoall and other relevant literature implementations. We test this algorithm alongside others on a Cray XC40 tightly coupled with the Aries network and on Intel Many Integrated Core Architecture (MIC) represented by Intel Knights Corner (KNC) and Intel Knights Landing (KNL) as modern shared-memory CPU environments. Tests include comparisons of thoroughly tuned handwritten versus auto-vectorization of FMM Particle-to-Particle (P2P) and Multipole-to-Local (M2L) kernels. Scalability of task-based parallelism is assessed with FMM’s tree traversal kernel using different threading libraries. The MIC tests show large performance gains after adopting the prescribed techniques, which are inevitable in a world that is moving towards many-core parallelism.

Les pièges radio-fréquences (rf) permettent de confiner des particules chargées (atomes ou molécules) dans un domaine restreint de l'espace. Alliés aux techniques de refroidissement laser, ils permettent l'étude et le contrôle de la matière au niveau atomique. Dans cette thèse sont présentés différents résultats obtenus au moyen de simulations numériques, utilisant la technique de la dynamique moléculaire. Cette thèse se compose de quatre parties. Une première partie rassemble les connaissances indispensables pour appréhender la dynamique des ions en pièges rf. La deuxième partie présente les résultats d'une étude sur l'influence du couplage coulombien sur le refroidissement laser Doppler d'un ensemble d'ions confinés en quadrupôle linéaire. La troisième partie s'intéresse aux propriétés des structures en anneau d'ions, obtenues à basse température au sein des multipôles linéaires d'ordres supérieurs au quadrupôle. Une dernière partie présente une proposition permettant l'obtention de sites supplémentaires où le champ rf s'annule dans les multipôles linéaires d'ordres supérieurs, offrant la possibilité d'obtenir des structures non soumises au forçage rf. / Radio-frequency (rf) traps allows one to confine charged particles (atoms or molecules) in a small region of space. These traps, with laser cooling technics, allows one to study and to control matter at the atomic level.In this thesis are shown different results obtained by numerical simulations using molecular dynamics technics. This thesis is formed of four parts. A first part introduce the necessary knowledge to comprehend the ion dynamics in rf traps. The second part present the results from a study on the influence of coulomb coupling on the doppler cooling of trapped ions in a linear quadrupole rf trap. The third part is a study of the properties of ring structures of ions, obtained for low temperatures in linear higher order rf traps. A last part of the thesis is a proposal allowing one to obtain additional rf field-free regions in linear higher order rf traps.

This thesis deals with computing of the magnetic lens with a perturbed pole piece due to manufacturing imperfections. Two possible ways of calculation are discussed - the perturbation theory and 3D computing. Three methods for evaluating axial multipole field functions from 3D fields are introduced. Beam spots in the image plane and aberration coefficients are computed and results obtained by the application of perturbation theory are compared to results evaluated from 3D simulations. Consequently, a suitability of using the perturbation theory is discussed.

Acoustic and electromagnetic scattering from arbitrarily shaped structures can be numerically characterized by solving various surface integral equations (SIEs). One of the most effective techniques to solve SIEs is the Nyström method. Compared to other existing methods,the Nyström method is easier to implement especially when the geometrical discretization is non-conforming and higher-order representations of the geometry and unknowns are desired. However,singularities of the Green’s function are more difficult to”manage”since they are not ”smoothened” through the use of a testing function. This dissertation describes purely numerical schemes to account for different orders of singularities that appear in acoustic and electromagnetic SIEs when they are solved by a high-order Nyström method utilizing a mesh of curved discretization elements. These schemes make use of two sets of basis functions to smoothen singular integrals: the grid robust high-order Lagrange and the high-order Silvester-Lagrange interpolation basis functions. Numerical results comparing the convergence of two schemes are presented. Moreover, an extremely scalable implementation of fast multipole method (FMM) is developed to efficiently (and iteratively) solve the linear system resulting from the discretization of the acoustic SIEs by the Nyström method. The implementation results in O(N log N) complexity for high-frequency scattering problems. This FMM-accelerated solver can handle N =2 billion on a 200,000-core Cray XC40 with 85% strong scaling efficiency. Iterative solvers are often ineffective for ill-conditioned problems. Thus, a fast direct (LU)solver,which makes use of low-rank matrix approximations,is also developed. This solver relies on tile low rank (TLR) data compression format, as implemented in the hierarchical computations on many corearchitectures (HiCMA) library. This requires to taskify the underlying SIE kernels to expose fine-grained computations. The resulting asynchronous execution permit to weaken the artifactual synchronization points,while mitigating the overhead of data motion. We compare the obtained performance results of our TLRLU factorization against the state-of-the-art dense factorizations on shared memory systems. We achieve up to a fourfold performance speedup on a 3D acoustic problem with up to 150 K unknowns in double complex precision arithmetics.

No description available.

Le travail effectué dans cette thèse a consisté à analyser différents aspects mathématiques et numériques d'une stratégie de résolution des problèmes de propagation d'onde acoustique et électromagnétique en domaine extérieur. Nous nous intéressons plus particulièrement à la méthode de couplage entre éléments finis et représentation intégrale (CEFRI) où nous analysons un algorithme de résolution itérative par analogie avec une méthode de décomposition de domaine ainsi que l'utilisation de la méthode multipôles rapide (FMM). Le système à résoudre fait intervenir des opérateurs intégraux ce qui rend crucial le recours à des méthodes rapides telles que la FMM. L'analogie avec une méthode de décomposition de domaine s'obtient par extension au problème de Maxwell des résultats établis par F. Ben Belgacem et al. pour le problème de Helmholtz posé en domaine non borné. Pour cela, nous avons montré le lien entre la méthode CEFRI et la méthode de Schwarz avec recouvrement total pour la résolution du problème de Maxwell en domaine non borné. Cette relecture de la méthode CEFRI offre également une technique de préconditionnement pour les solveurs de Krylov et nous a permis d'avoir une idée préliminaire sur la convergence de ces méthodes. Ainsi, nous nous intéressons plutôt à des méthodes itératives rapides. Pour cela, nous avons mené une analyse théorique afin de montrer la convergence superlinéaire du GMRES dans une configuration sphérique. La validation de ces aspects a été réalisée par l'enrichissement de nombreux intégrants de la librairie éléments finis Mélina++, en C++. / We are concerned with the study of different aspects of a numerical strategy for the resolution of acoustic and electromagnetic scattering problems. We focus more particu- larly on a coupling of finite element and integral representation (CEFRI) : we study an iterative algorithm by analogy with a domain decomposition method, and consider the use of the Fast Multipole Method (FMM). The system to be solved involves integral operators which requires the use of fast methods such as the FMM. The correspondence with a domain decomposition method is obtained by extending to the exterior Maxwell problem the results derived by F. Ben Belgacem et al. for the Helmholtz problem posed in unbounded domain. To this aim, we show the analogy to the Schwarz method with total overlap. This interpretation of CEFRI suggests a preconditioner for Krylov solvers and enables us to have a preliminary idea of their convergence. We derive in this context an analytical proof of a superlinear convergence of GMRES in a spherical configuration. The validation of these aspects has been achieved by the enrichment of the finite element library Mélina++ in C++.

La méthode multipôle permet d'accélérer les produits matrices-vecteurs, utilisés par les solveurs itératifs pour déterminer le comportement électromagnétique, d'un objet soumis à une onde incidente. Nos travaux ont pour but d'adapter cette méthode pour la rendre efficace sur les architectures hétérogènes contenant des GPU. Pour cela, nous utilisons une ordonnanceur dynamique, StarPU, qui effectuera la distribution des tâches de calcul au sein d'un nœud. Pour la parallélisation en mémoire distribuée, nous effectuerons un ordonnancement statique des boîtes, couplé à un ordonnancement dynamique des interactions proches. / The Fast Multipole Method can speed up matrix-vector products, found in iterative solvers in order to compute the electromagnetics response of an object subject to an incident wave. We have intended to adapt this method to make it effective on heterogeneous architectures with GPUs. For this purpose, we use a dynamic scheduler named StarPU, which distributes the tasks within a node. For the parallelization in distributed memory, we distribute the tasks statically but we distribute the near interactions dynamically..

Two computationally fast fluid mechanical models for vertical axis turbines are the streamtube and the vortex model. The streamtube model is the fastest, allowing three-dimensional modeling of the turbine, but lacks a proper time-dependent description of the flow through the turbine. The vortex model used is two-dimensional, but gives a more complete time-dependent description of the flow. Effects of a velocity profile and the inclusion of struts have been investigated with the streamtube model. Simulations with an inhomogeneous velocity profile predict that the power coefficient of a vertical axis turbine is relatively insensitive to the velocity profile. For the struts, structural mechanic loads have been computed and the calculations show that if turbines are designed for high flow velocities, additional struts are required, reducing the efficiency for lower flow velocities.Turbines in channels and turbine arrays have been studied with the vortex model. The channel study shows that smaller channels give higher power coefficients and convergence is obtained in fewer time steps. Simulations on a turbine array were performed on five turbines in a row and in a zigzag configuration, where better performance is predicted for the row configuration. The row configuration was extended to ten turbines and it has been shown that the turbine spacing needs to be increased if the misalignment in flow direction is large.A control system for the turbine with only the rotational velocity as input has been studied using the vortex model coupled with an electrical model. According to simulations, this system can obtain power coefficients close to the theoretical peak values. This control system study has been extended to a turbine farm. Individual control of each turbine has been compared to a less costly control system where all turbines are connected to a mutual DC bus through passive rectifiers. The individual control performs best for aerodynamically independent turbines, but for aerodynamically coupled turbines, the results show that a mutual DC bus can be a viable option.Finally, an implementation of the fast multipole method has been made on a graphics processing unit (GPU) and the performance gain from this platform is demonstrated.

GPGPU Computing using CUDA is rapidly gaining ground today. GPGPU has been brought to the masses through the ease of use of CUDA and ubiquity of graphics cards supporting the same. Although CUDA has a low learning curve for programmers familiar with standard programming languages like C, extracting optimum performance from it, through optimizations and hand tuning is not a trivial task. This is because, in case of GPGPU, an optimization strategy rarely affects the functioning in an isolated manner. Many optimizations affect different aspects for better or worse, establishing a tradeoff situation between them, which needs to be carefully handled to achieve good performance. Thus optimizing an application for CUDA is tough and the performance gain might not be commensurate to the coding effort put in. I propose to simplify the process of optimizing CUDA programs using a CUDA Performance Analyzer. The analyzer is based on analytical modeling of CUDA compatible GPUs. The model characterizes the different aspects of GPU compute unified architecture and can make prediction about expected performance of a CUDA program. It would also give an insight into the performance bottlenecks of the CUDA implementation. This would hint towards, what optimizations need to be applied to improve performance. Based on the model, one would also be able to make a prediction about the performance of the application if the optimizations are applied to the CUDA implementation. This enables a CUDA programmer to test out different optimization strategies without putting in a lot of coding effort.