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Explicitly Correlated Methods for Large Molecular SystemsPavosevic, Fabijan 02 February 2018 (has links)
Wave function based electronic structure methods have became a robust and reliable tool for the prediction and interpretation of the results of chemical experiments. However, they suffer from very steep scaling behavior with respect to an increase in the size of the system as well as very slow convergence of the correlation energy with respect to the basis set size. Thus these methods are limited to small systems of up to a dozen atoms. The first of these issues can be efficiently resolved by exploiting the local nature of electron correlation effects while the second problem is alleviated by the use of explicitly correlated R12/F12 methods. Since R12/F12 methods are central to this work, we start by reviewing their modern formulation.
Next, we present the explicitly correlated second-order Mo ller-Plesset (MP2-F12) method in which all nontrivial post-mean-field steps are formulated with linear computational complexity in system size [Pavov{s}evi'c et al., {em J. Chem. Phys.} {bf 144}, 144109 (2016)]. The two key ideas are the use of pair-natural orbitals for compact representation of wave function amplitudes and the use of domain approximation to impose the block sparsity. This development utilizes the concepts for sparse representation of tensors described in the context of the DLPNO-MP2 method by Neese, Valeev and co-workers [Pinski et al., {em J. Chem. Phys.} {bf 143}, 034108 (2015)]. Novel developments reported here include the use of domains not only for the projected atomic orbitals, but also for the complementary auxiliary basis set (CABS) used to approximate the three- and four-electron integrals of the F12 theory, and a simplification of the standard B intermediate of the F12 theory that avoids computation of four-index two-electron integrals that involve two CABS indices. For quasi-1-dimensional systems (n-alkanes) the bigO{N} DLPNO-MP2-F12 method becomes less expensive than the conventional bigO{N^{5}} MP2-F12 for $n$ between 10 and 15, for double- and triple-zeta basis sets; for the largest alkane, C$_{200}$H$_{402}$, in def2-TZVP basis the observed computational complexity is $N^{sim1.6}$, largely due to the cubic cost of computing the mean-field operators. The method reproduces the canonical MP2-F12 energy with high precision: 99.9% of the canonical correlation energy is recovered with the default truncation parameters. Although its cost is significantly higher than that of DLPNO-MP2 method, the cost increase is compensated by the great reduction of the basis set error due to explicit correlation.
We extend this formalism to develop a linear-scaling coupled-cluster singles and doubles with perturbative inclusion of triples and explicitly correlated geminals [Pavov{s}evi'c et al., {em J. Chem. Phys.} {bf 146}, 174108 (2017)]. Even for conservative truncation levels, the method rapidly reaches near-linear complexity in realistic basis sets; e.g., an effective scaling exponent of 1.49 was obtained for n-alkanes with up to 200 carbon atoms in a def2-TZVP basis set. The robustness of the method is benchmarked against the massively parallel implementation of the conventional explicitly correlated coupled-cluster for a 20-water cluster; the total dissociation energy of the cluster ($sim$186 kcal/mol) is affected by the reduced-scaling approximations by only $sim$0.4 kcal/mol. The reduced-scaling explicitly correlated CCSD(T) method is used to examine the binding energies of several systems in the L7 benchmark data set of noncovalent interactions.
Additionally, we discuss a massively parallel implementation of the Laplace transform perturbative triple correction (T) to the DF-CCSD energy within density fitting framework. This work is closely related to the work by Scuseria and co-workers [Constans et al., {em J. Chem. Phys.} {bf 113}, 10451 (2000)]. The accuracy of quadrature with respect to the number of quadrature points has been investigated on systems of the 18-water cluster, uracil dimer and pentacene dimer. In the case of the 18-water cluster, the $mu text{E}_{text{h}}$ accuracy is achieved with only 3 quadrature points. For the uracil dimer and pentacene dimer, 6 or more quadrature points are required to achieve $mu text{E}_{text{h}}$ accuracy; however, binding energy of $<$1 kcal/mol is obtained with 4 quadrature points. We observe an excellent strong scaling behavior on distributed-memory commodity cluster for the 18-water cluster. Furthermore, the Laplace transform formulation of (T) performs faster than the canonical (T) in the case of studied systems. The efficiency of the method has been furthermore tested on a DNA base-pair, a system with more than one thousand basis functions.
Lastly, we discuss an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation, and describes the energy dependence of the explicitly correlated terms [Pavov{s}evi'c et al., {em J. Chem. Phys.} {bf 147}, 121101 (2017)]. For small and medium organic molecules the basis set errors of ionization potentials of GF2-F12 are radically improved relative to GF2: the performance of GF2-F12/aug-cc-pVDZ is better than that of GF2/aug-cc-pVQZ, at a significantly lower cost. / Ph. D. / Chemistry has traditionally been considered an experimental science; however, since the dawn of quantum mechanics, scientists have investigated the possibility of predicting the outcomes of chemical experiments via the use of mathematical models. All molecular properties are encoded in the motion of the electrons, which can be quantitatively described by the many-body Schrödinger equation. However, the Schrödinger equation is too complicated to be solved exactly for realistic molecular systems, and so we must rely on approximations. The most popular way to solve the Schrödinger equation when high accuracy is required are the coupled-cluster (CC) family of methods. These methods can provide unsurpassed accuracy; one particularly accurate and popular method is the coupled-cluster singles and doubles with perturbative inclusion of triples (CCSD(T)) method. The CCSD(T) method is known as the “gold standard” of quantum chemistry, and, when combined with a high quality basis set, it gives highly accurate predictions (that is, close to the experimental results) for a variety of chemical properties. However, this method has a very steep scaling behavior with a computational cost of N⁷ , where N is the measure of the system size. This means that if we double the size of the system, the computation time will increase by roughly two orders of magnitude. Another problem is that this method shows very slow convergence to the complete basis set (CBS) limit. Thus, in order to reduce the basis set error caused by the incompleteness of the basis set, more than 100 basis functions per atom should be used, limiting this method to small systems of up to a dozen atoms. These two issues can be efficiently resolved by exploiting the local nature of electron correlation effects (reduced-scaling techniques) and by using explicitly correlated R12/F12 methods. The main focus of this thesis is to bridge the gap between reduced-scaling techniques and the explicit correlation formalism and to allow highly accurate calculations on large molecular systems with several hundred of atoms. As our first contribution to this field, we present a linear-scaling formulation of the explicitly correlated second-order Møller-Plesset method (MP2-F12) [Pavoŝević et al., J. Chem. Phys. 144, 144109 (2016)]. This is achieved by the use of pair-natural orbitals (PNOs) for the compact representation of the unoccupied space. The method shows near-linear scaling behavior on the linear alkane chains with a computational scaling of N<sup>1.6</sup> for the largest alkane, C₂₀₀H₄₀₂, recovering more than 99.9% of correlation energy. The MP2-F12 method is intrinsically inadequate if high accuracy is required, but our formulation of the linear-scaling MP2-F12 method lays a solid foundation for the accurate linear-scaling explicitly correlated coupled-cluster singles and doubles method with perturbative inclusion of triples (PNO-CCSD(T)-F12) [Pavoŝević et al., J. Chem. Phys. 146, 174108 (2017)]. We have demonstrated that the PNO-CCSD(T)-F12 method shows a near-linear scaling behavior of N<sup>1.5</sup> . The error introduced by reduce-scaling approximations is only 0.4 kcal/mol of the binding energy with respect to the canonical result in the case of a 20-water cluster which is much lower than the required chemical accuracy defined as 1 kcal/mol. Furthermore, the reduced-scaling explicitly correlated CCSD(T) method is used to examine the binding ener- gies of large molecular systems that are far beyond the reach of the conventional CCSD(T) method. Our prediction of the binding energy for of the coronene dimer is the most accurate theoretical estimate of binding energy of the coronene dimer to this date. Such a system is an example of an organic semiconductor used for light conversion. However, the modeling of light harvesting materials requires an accurate knowledge of ionization potentials (IP) and electron affinities (EA). We describe [Pavoŝević et al., J. Chem. Phys. 147, 121101 (2017)] how to incorporate an explicit correlation correction into the Green’s function formalism (GF2) that is used for the calculation of IPs. We show that the GF2-F12 method removes errors associated with the basis sets, allowing extremely accurate predictions of IPs to be made at a significantly lower cost than the parent GF2 method. The work presented in this thesis will set a stage for further developments in reduced-scaling explicitly correlated methods. Furthermore it will be a useful benchmarking method for parametrizing the popular DFT functionals making accurate predictions of the relative stability of different forms of pharmaceuticals. Due to the simplicity and generality of the GF2-F12 method, it has the potential to be used to augment more accurate Green’s function methods, such as NR2, allowing for the accurate prediction of IPs and EAs of large molecular and periodic systems.
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Contributions mathématiques aux calculs de structures électroniques / Mathematical contributions to the calculations of electronic structuresGontier, David 28 September 2015 (has links)
Cette thèse comprend trois sujets différents, tous en rapport à des problèmes de structures électroniques. Ces trois sujets sont présentés dans trois parties indépendantes.Cette thèse commence par une introduction générale présentant les problématiques et les principaux résultats.La première partie traite de la théorie de la fonctionnelle de la densité lorsqu'elle est appliquée aux modèles d'électrons avec spins polarisés. Cette partie est divisée en deux chapitres. Dans le premier de ces chapitres, nous introduisons la notion de N-représentabilité, et nous caractérisons les ensembles de matrices de densité de spin représentables. Dans le second chapitre, nous montrons comment traiter mathématiquement le terme de Zeeman qui apparaît dans les modèles comprenant une polarisation de spin. Le résultat d'existence qui est démontré dans (Anantharaman, Cancès 2009) pour des systèmes de Kohn-Sham sans polarisation de spin est étendu au cas des systèmes avec polarisation de spin.Dans la seconde partie, nous étudions l'approximation GW. Dans un premier temps, nous donnons une définition mathématique de la fonction de Green à un corps, et nous expliquons comment les énergies d'excitation des molécules peuvent être obtenues à partir de cette fonction de Green. La fonction de Green peut être numériquement approchée par la résolution des équations GW. Nous discutons du caractère bien posé de ces équations, et nous démontrons que les équations GW0 sont bien posées dans un régime perturbatif. Ce travail a été effectué en collaboration avec Eric Cancès et Gabriel Stoltz.Dans le troisième et dernière partie, nous analysons des méthodes numériques pour calculer les diagrammes de bandes de structures cristallines. Cette partie est divisée en deux chapitres. Dans le premier, nous nous intéressons à l'approximation de Hartree-Fock réduite (voir (Cances, Deleurence, Lewin 2008)). Nous prouvons que si le cristal est un insolant ou un semi-conducteur, alors les calculs réalisés dans des supercellules convergent exponentiellement vite vers la solution exacte lorsque la taille de la supercellule tend vers l'infini. Ce travail a été réalisé en collaboration avec Salma Lahbabi. Dans le dernier chapitre, nous présentons une nouvelle méthode numérique pour le calcul des diagrammes de bandes de cristaux (qui peuvent être aussi bien isolants que conducteurs). Cette méthode utilise la technique des bases réduites, et accélère les méthodes traditionnelles. Ce travail a été fait en collaboration avec Eric Cancès, Virginie Ehrlacher et Damiano Lombardi / This thesis contains three different topics, all related to electronic structure problems. These three topics are presented in three independent parts.This thesis begins with a general introduction presenting the problematics and main results.The first part is concerned with Density Functional Theory (DFT), for spin-polarized models. This part is divided in two chapters. In the first of these chapters, the notion of N-representability is introduced and the characterizations of the N-representable sets of spin-density 2X2 matrices are given. In the second chapter, we show how to mathematically treat the Zeeman term in spin-polarized DFT models. The existence of minimizers that was proved in (Anantharaman, Cancès 2009) for spin-unpolarized Kohn-Sham models within the local density approximation is extended to spin-polarized models.The second part of this thesis focuses on the GW approximation. We first give a mathematical definition of the one-body Green's function, and explain why methods based on Green's functions can be used to calculate electronic-excited energies of molecules. One way to compute an approximation of the Green's function is through the self-consistent GW equations. The well-posedness of these equations is discussed, and proved in the GW0 case in a perturbative regime. This is joint work with Eric Cancès and Gabriel Stoltz.In the third and final part, numerical methods to compute band-diagrams of crystalline structure are analyzed. This part is divided in two chapters.In the first one, we consider a perfect crystal in the reduced Hartree-Fock approximation (see (Cances, Deleurence, Lewin 2008)). We prove that, if the crystal is an insulator or a semi-conductor, then supercell calculations converge to the exact solution with an exponential rate of convergence with respect to the size of the supercell. This is joint work with Salma Lahbabi. In the last chapter, we provide a new numerical method to calculate the band diagram of a crystal (which can be either an insulator or a conductor). This method, based on reduced basis techniques, speeds up traditional calculations. This is joint work with Eric Cancès, Virginie Ehrlacher, and Damiano Lombardi
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Boundary reflection coefficient estimation from depth dependence of the acoustic Green's functionUnknown Date (has links)
Sound propagation in a waveguide is greatly dependent on the acoustic properties of the boundaries. The effect of these properties can be described by a bottom reflection coefficient RB, and surface reflection coefficient RS. Two methods for estimating reflection coefficients are used in this research. The first, the ratio method, is based on the variations of the Green's function with depth utilizing the ratio of the wavenumber spectra at two depths. The second, the pole method, is based on the wavenumbers of the modal peaks in the spectrum at a particular depth. A method to invert for sound speed and density is also examined. Estimates of RB and RS based on synthetic data by the ratio method were very close to their predicted values, especially for higher frequencies and longer apertures. The pole method returned less precise estimates though with longer apertures, the estimates were better. Using experimental data, results of the pole method as well a geoacoustic inversion technique based on them were mixed. The ratio method was used to estimate RS based on the actual data and returned results close to the predicted phase of p. / by Alexander Conrad. / Vita. / Thesis (M.S.C.S.)--Florida Atlantic University, 2010. / Includes bibliography. / Electronic reproduction. Boca Raton, Fla., 2010. Mode of access: World Wide Web.
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Utilização das funções de Green na solução de equação de difusão de neutrons em multigrupo para um reator refletido e com distribuição não uniforme de combustível. / Aplying Green\'s functions in the solution of the neutron diffusion equation for a reflected reactor and with non-uniform fuel distributionGregório Filho, Rinaldo 20 December 1979 (has links)
Neste trabalho é desenvolvido um método, que utiliza funções de Green, para a solução analítica da equação de difusão de nêutrons em multigrupo, para um reator refletido, cujo fluxo tem dependência apenas radial e com distribuição de combustível não uniforme no cerne. As propriedades de moderação, difusão e absorção são consideradas diferentes no cerne e refletor. Uma distribuição de densidade de potência, que estabelece a condição de criticalidade do reator, é assumida a priori e determina a distribuição de combustível no cerne. Com auxílio das funções de Green e das condições de continuidade do fluxo e da densidade de corrente de nêutrons na interface cerne-refletor, a equação de difusão em multigrupo é transformada em um sistema de equações lineares, contendo como incógnitas os valores dos fluxos na interface entre as regiões. Resolvido esse sistema, obtém-se os valores dos fluxos na interface e, com eles, a distribuição de fluxo em cada região e para cada grupo. Como verificação do método proposto, é feita uma aplicação numérica, utilizando dois grupos de energia, para um reator TRIGA de 1MW. Nessa aplicação são calculadas, além das distribuições de fluxos para os dois grupos de energia, a distribuição de combustível no cerne, a massa crítica e a potência específica linear, para diferentes distribuições de densidade de potência. / In the present work a method is developed for applying Green\'s functions to obtain an analytical solution o£ the neutron diffusion equation to the case o£ a reflected reactor. The problem of a non-uniform fuel distribution in the core is treated. Multigroup theory is used and the neutron flux is assumed to have only radial dependence. Different values are employed to characterize the moderation, diffusion and absorption properties o£ the core and the reflector. A power density distribution which establishes the reactor critica1 condition \"a priori\" is assumed and is then used to calculate the fuel distribution. By using the Green\'s functions and the continuity relations (for neutron fluxes and neutron current densities) at the core-reflector interface, the multigroup diffusion equation is transformed into a system of linear equations. In this system o£ equations the unknowns are the neutron fluxes at the core- reflector interface. Once this system is solved and the interface fluxes are determined, it follows immediately that the neutron flux distribution in the core and in the reflector is determined. The method employed and proposed in the present study has been applied to the problem of calculating the neutron distribution in a 1MW TRIGA reactor, using two energy group. This numerical application, in addition to calculating the two-group flux distribution, the fuel distribution in the core, the critical mass and the linear specific power for different assumed power density distribution have been evaluated.
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study of the continuous spectrum for wave propagation on Schwarzschild spacetime =: 史瓦兹西爾德時空中波動傳播之連續頻譜. / 史瓦兹西爾德時空中波動傳播之連續頻譜 / A study of the continuous spectrum for wave propagation on Schwarzschild spacetime =: Shiwazixierde shi kong zhong bo dong zhuan bo zhi lian xu pin pu. / Shiwazixierde shi kong zhong bo dong zhuan bo zhi lian xu pin puJanuary 2002 (has links)
Mak Ka Wai Charles. / Thesis submitted in: October 2001. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2002. / Includes bibliographical references (leaves 89-91). / Text in English; abstracts in English and Chinese. / Mak Ka Wai Charles. / Chapter 1 --- Introduction --- p.1 / Chapter 1.1 --- Overview of the Mathematical Framework --- p.2 / Chapter 1.2 --- System of Interest --- p.7 / Chapter 1.2.1 --- Klein-Gordon equation --- p.7 / Chapter 1.2.2 --- QNM boundary conditions --- p.12 / Chapter 1.3 --- Outline of This Thesis --- p.14 / Chapter 2 --- Green's Function --- p.15 / Chapter 2.1 --- "Formal Expression for G(x,y,w)" --- p.16 / Chapter 2.2 --- "Leaver's Series Solution: An Analytic Expression for g(r, w)" --- p.17 / Chapter 2.3 --- Location of the Cut --- p.22 / Chapter 2.4 --- "Jaffe's Series Solution: An Analytic Expression for f(r,w)" --- p.23 / Chapter 2.5 --- QNMs and Their Locations --- p.26 / Chapter 2.5.1 --- Alternative definitions of QNM --- p.26 / Chapter 2.5.2 --- Methods of searching for QNMs --- p.28 / Chapter 2.5.3 --- Locations of QNMs --- p.29 / Chapter 2.6 --- Green's Function and Eigenspectra --- p.30 / Chapter 3 --- Normalization Function: Analytical Treatment --- p.34 / Chapter 3.1 --- Definition and Properties --- p.34 / Chapter 3.2 --- Analytic Approximations for --- p.36 / Chapter 3.3 --- Polar Perturbations --- p.39 / Chapter 4 --- Normalization Function: Numerical Treatment --- p.42 / Chapter 4.1 --- "Numerical Algorithm for g(x,w)" --- p.42 / Chapter 4.1.1 --- Method --- p.42 / Chapter 4.1.2 --- Equation governing R(z) --- p.45 / Chapter 4.1.3 --- "Equations governing A(x, z) and B(x, z)" --- p.45 / Chapter 4.2 --- "Numerical Algorithm for g(x, ´ؤw)" --- p.49 / Chapter 4.3 --- Numerical Result of q(γ) --- p.50 / Chapter 4.4 --- Comparison of Numerical Result with Analytic Approximations --- p.56 / Chapter 5 --- "Branch Cut Strength of G(x, y, w)" --- p.58 / Chapter 5.1 --- "Relation between q(γ) and ΔG(x,y, ´ؤiγ)" --- p.58 / Chapter 5.2 --- Proof of the Power Law --- p.60 / Chapter 5.3 --- "Numerical Results for ΔG(x, y, ´ؤiγ)" --- p.63 / Chapter 5.4 --- Study of a Physically Important Limit --- p.65 / Chapter 5.4.1 --- Limiting x and y --- p.65 / Chapter 5.4.2 --- Poles on the unphysical sheet --- p.69 / Chapter 5.4.3 --- Zerilli potential --- p.77 / Chapter 6 --- Conclusion --- p.81 / Chapter A --- Tortoise Coordinate --- p.84 / Chapter B --- Solution of the Generalized Coulomb Wave Equation --- p.86 / Chapter C --- Derivation of (5.1) --- p.88 / Bibliography --- p.89
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Fononske specifičnosti i termodinamika kristalnih nanostruktura / Phonon Specificities and Thermodynamics of Crystalline NanostructuresIlić Dušan 23 January 2014 (has links)
<p>U disertacije je sprovedeno teorijsko istraživanje mikroskopskih i makroskopskih (termodinamičkih) osobina tankoslojnih i niskodimenzionih kristalnih struktura u okviru modela fonona akustičkog tipa. Upoređivanjem fononskih spektara i termodinamičkih svojstava u neograničenim i posmatranim nanostrukturama ustanovljeno je da se oni znatno razlikuju usled postojanja granica kod niskodimenzionih sistema. Takođe je primećeno da u fononskim spektrima niskodimenzionih struktura postoji energijski procep, što znači da je energija pobuđivanja fonona u niskodimenzionim kristalnim strukturama veća od one u balku. Ovo uzrokuje da toplotna kapacitivnost u niskotemperaturskoj oblasti ima i znatno niže vrednosti u ograničenim strukturama nego u masovnim uzorcima.</p> / <p>In ths work, a theoretical study of microscopic and thermodynamic properties of thin-layered and low-dimensional crystalline structures of the model type of acoustic phonons was carried out. Comparison of the phonon spectra and thermodynamic properties of the infinite with the observed nanostructures revealed that they differ greatly because of the existence of borders in the low-dimensional systems. It is also noted that in the phonon spectra of nanostructures an energy gap exists, which means that the energy od excitation of phonons in the nanostructured crystal systems is higher than those of the bulk. This indicates that the heat capacitance in the low-temperature range ha a significantly lower values in bounded structures than in massive samples.</p>
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Modélisation électromagnétique rapide de structures SIW par équations intégrales / Fast integral-equation analysis of SIW devicesSeljan, Josip 24 October 2016 (has links)
La demande pour des systèmes RF plus compacts avec des bandes plus larges a poussé l'exploration de bandes toujours plus hautes en fréquence forçant un transfert des technologies existantes et l'invention de nouvelles pour ces bandes. Parmi les principaux obstacles rencontrés dans cet effort, se trouvent le problème du confinement de champ, les pertes diélectriques importantes, et les difficultés d'intégration entre deux systèmes conçus avec une technologie différente. Afin de pallier à ces problèmes, plusieurs nouvelles technologies sont apparues durant ces deux dernières décennies. Une des plus prometteuse est le guide d'onde intégré au substrat (ou SIW pour Substrate Integrated Waveguide). Sa caractéristique principale est la possibilité d'intégrer les guides d'onde dans un substrat, le plus souvent en intégrant des cylindres métalliques ou diélectriques densément disposés, dans un substrat dont les faces, inférieure et supérieure, sont hautement conductrices. Cette technologie offre une liberté sans précédent à la gamme de systèmes pouvant être réalisés. La richesse de possibilités de designs, la robustesse et la solidité des performances ont conduit à un nombre très larges de systèmes SIW, certains d'entre eux trouvant place dans des applications commerciales. L'inconvénient de cette technologie provient du très grand nombre d'élément nécessaire et de la complexité de son agencement. Par conséquent, ils présentent un défi du point de vue d'un concepteur, nécessitant des analyses numériques et des optimisations. Les solveurs les plus couramment utilisés à cette fin sont basés sur la FÉM, la FDTD / FDFD et MoM, ou sur une fusion de plusieurs méthodes. Bien qu'ils soient à la hauteur pour une vaste gamme de structures, les plus rapides et plus précis sont très recherchés. Cette thèse porte sur une méthode numérique hybride adaptée à l'analyse d'une vaste gamme de structures SIW planaires. Elle repose sur une représentation efficace des champs dans des guides d'ondes à parois parallèles, chargés avec des diélectriques planaires simples ou multicouches contenant des cylindres ; elle permet la construction de systèmes linéaires dont les solutions donnent les amplitudes de champ post-dispersion. Ce problème est ce que nous appelons le mode-matching, et fournit des moyens de calcul rapide de champ en présence de cylindres métalliques et diélectriques. Étant donné qu'une part importante de ces dispositifs utilise des fentes rectangulaires étroites comme éléments de couplage et de rayonnement, nous proposons une approche basée sur les MoM pour leur analyse. Grâce à l'application du principe d'équivalence, chaque fente remplacée par des courants magnétiques équivalents; la procédure divise efficacement le problème le plus large en plusieurs plus petits, chacun appartenant à une région délimitée par des plaques PEC parallèles (un seul guide d'ondes à plans parallèles). En exerçant les conditions aux limites sur les surfaces des fentes et en effectuant la pondération Galerkin, on obtient un système linéaire dont les solutions sont les amplitudes des courants magnétiques. De là, nous procédons au calcul des quantités pertinentes telles que les paramètres S, Y et Z. Nous fournissons des critères empiriques pour choisir le nombre de modes / fonctions de base suffisantes pour une grande précision. En outre, nous présentons des techniques d'approximation et montrons comment exploiter les symétries inhérentes à des dispositifs SIW afin d'accélérer encore plus la méthode. Nous présentons les résultats de l'analyse de plusieurs structures SIW, obtenus par notre code en interne sur la base de la méthode exposée ici, et les comparons à ceux obtenus avec un solveur commercial standard. Les résultats obtenus montrent une excellente précision et efficacité de la méthode proposée. Le facteur d'accélération, la robustesse et la généralité en font un outil attrayant pour être utilisé dans la conception et l'optimisation des dispositifs SIW. / With constant demand for larger band and more compact RF devices, the rapid shift to higher frequency regions, as high as the W-band (75 to 110 GHz), forces microwave designers to both transfer existing technologies to and invent new ones for these bands. The major obstacles encountered in this endeavour are the problem of efficient field confinement, problematic electrical contacts, high dielectric losses, and difficult integration between devices realized with different technologies, to name a few. To overcome these issues, several competing technologies emerged in the past two decades. One of the most promising is the substrate-integrated waveguide (SIW) paradigm. Its key feature is the possibility of integrating waveguides into substrates, most often done by embedding densely-packed metal and dielectric cylinders into substrates bounded by highly-conductive layers, e.g. PCB-type ones. This provides unprecedented freedom in the range of devices that can be realized. Though commonly planar, these devices may have sidewalls of almost arbitrary shape and can be easily integrated with ones realized in alternative technologies, such as the coplanar-waveguide or microstrip technology. The richness in design possibilities, robustness and solid performance has led to a very large number of SIW devices, some of them finding place in commercial applications. Unfortunately, they often comprise a large number of elements and have complex layouts. Hence, they present a challenge from a designer’s perspective, necessitating numerical analysis and optimization. The most common solvers used for that purpose are based on FEM, FDTD/FDFD, and MoM, or merge several methods. Though they are up to the task for a vast range of structures, faster and more accurate ones are highly sought for. This thesis is concerned with a hybrid numerical method suited to the analysis of a vast range of planar SIW structures. It relies on an efficient representation of fields in parallel-plate waveguides, loaded with either single or multi-layer planar dielectrics, containing circular cylindrical posts; it enables the construction of linear systems whose solutions yield post-scattered field amplitudes. This problem is what we refer to as mode-matching, and provides means of fast computation of field in presence of metal and dielectric posts. Since a significant share of such devices use narrow rectangular slots as coupling and radiating elements, we propose an MoM-based approach to their analysis. Through the application of the equivalence principle, each slot replaced by equivalent magnetic currents; the procedure effectively partitions the larger problem into several smaller ones, each pertaining to a region bounded by parallel PEC plates (a single parallel-plate waveguide). Enforcing the boundary conditions at surfaces of slots and performing Galerkin weighting, we obtain a linear system whose solutions are the amplitudes of magnetic currents. From there we proceed to the computation of relevant quantities such as S, Y and Z parameters. We provide empirical criteria for choosing the number of modes/basis functions sufficient for high accuracy. Moreover, we present approximation techniques and show how to exploit symmetries inherent in SIW devices to speed up the method even further. To stress the features rendering our approach advantageous over the alternatives,we compare it to ones found in literature representing what we believe to be the most successful attempts. We present the results of analysis of several SIW structures of varying complexity, obtained by our in-house code based on the method exposed here, and compare them against the ones obtained with a standard commercial solver. The obtained results show excellent accuracy and efficiency of the proposed method. The speed-up factor, the robustness and generality make it an attractive tool to be used in design and optimization of SIW devices.
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Ondes sismiques en milieu complexe : mesure des variations temporelles des vitesses / Seismic waves in complex media : measuring temporal velocity variationsHadziioannou, Céline 17 January 2011 (has links)
La thèse se concentre sur le suivi temporel des vitesses sismiques, notamment dans des zones de faille actives. En corrélant les signaux générés par le bruit ambiant, il est possible d'estimer la fonction de Green du milieu. Par le suivi continu de ces fonctions, des changements de vitesse dans le milieu peuvent être détectés. Les méthodes de suivi temporel sont appliquées aux données provenant d'une zone de faille active à Parkfield, Californie, ce qui permet de détecter deux chutes de vitesse. Ces dernières coïncident avec des évènements sismiques régionaux, la plus importante concernant un évènement proche des stations. Les deux chutes de vitesse sont suivies d'une récupération postsismique progressive. Pour mieux comprendre la fiabilité des mesures on a effectué des expériences en laboratoire. Un résultat intéressant de ces expériences montre que la reconstruction exacte de la fonction de Green n'est pas nécessaire pour le suivi temporel, ce qui ouvre la voie à de nombreuses possibilités d'applications en sismologie. Grâce à cette connaissance, la série de données de Parkfield a été ré-analysée. En améliorant la résolution temporelle à 1 journée, on montre que la chute de vitesse observée est cosismique avec le séisme de Parkfield. On a établi que les fluctuations de vitesse ne sont pas simplement corrélées aux variations de la distribution de sources du bruit obtenue par formation de voies. Enfin, les méthodes développées sont appliquées à un séisme au Japon. Le réseau étant de taille beaucoup plus grande que celui utilisé pour l'étude de Parkfield, ces données sont analysées pour étudier la dépendance entre la distance stations-séisme et la chute de vitesse mesurée. / The thesis concentrates on monitoring seismic speeds, especially in active fault zones. By correlating signals generated by background noise, one can estimate the Green's function of a medium. When continuously following these functions, wave speed changes in the medium can be detected. Monitoring methods are applied to data from an active fault zone in Parkfield, California, where two wave speed drops, which coincide with regional seismic events, are detected. The largest corresponds to an event close to the stations. Both speed drops are followed by a gradual postseismic relaxation. In order to understand the reliability of the measurements, we perform laboratory experiments. One interesting result of these experiments shows that an exact reconstruction of the Green's function is not necessary for monitoring, which opens up many possibilities of applications to seismology. Armed with this knowledge, the Parkfield data is analysed again. By improving the temporal resolution to 1 day, we show that the observed speed drop is coseismic with the Parkfield event. We establish that the speed fluctuations are not simply correlated to variations in noise source distribution obtained by beamforming. Finally, the developed methods are applied to an event in Japan. Since the array is spatially much larger than the one used at Parkfield, this data is analyzed to study the dependence between station-event distance and the measured seismic speed drop. STAR
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Current fluctuations driven by a sudden turn-off of external biasFeng, Zi Min, 1982- January 2007 (has links)
No description available.
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A fast IE-FFT algorithm for solving electromagnetic radiation and scattering problemsSeo, Seung Mo, January 2006 (has links)
Thesis (Ph. D.)--Ohio State University, 2006. / Title from first page of PDF file. Includes bibliographical references (p. 129-135).
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