Este trabalho está dedicado a estudar a consistência global da dinâmica quântica de sistemas não-comutativos. Nosso ponto de partida é a teoria de sistemas vinculados, dado que esta provê uma descrição uni cada da dinâmica clássica e quântica para os modelos a serem investigados. Analisamos o problema relacionado com a existência da série de Born e unitariedade e focamos, na seqüência, na formulação funcional da dinâmica quântica dos sistemas não-comutativos. A compatibilidade entre as abordagens funcional e operatorial é substanciada de forma geral. Subseqüentemente, a transformada de Weyl generalizada de índice α é usada para implementar a de nição "via time-slicing" da integral de caminho no espaço de fase, o que nos permite calcular o correspondente propagador de Feynman. Como esperado, esta representação para o propagador de Feynman não é única, mas rotulada pelo parâmetro real α. Provamos que as contribuições dependentes de α desaparecem no limite quando o "slice" de tempo tende a zero, tal qual é requerido pela consistência da formulação. Esta prova é intrincada pois o Hamiltoniano envolve, necessariamente, produtos de operadores não comutantes. A anti-simetria da matriz que parametriza a não-comutatividade joga um papel fundamental no mecanismo de cancelamento dos termos dependentes de α. Por m, estudamos a implementação do processo formulado por Batalin, Fradkin e Tyutin (BFT), o qual permite transformar esses sistemas em uma teoria de calibre Abeliana exibindo apenas vínculos de primeira classe. A adequação da imersão BFT, como aplicada neste trabalho, é veri cada demonstrando que existe um mapeamento isomór co que conecta o modelo de segunda classe com o setor invariante de calibre da teoria de calibre. Como é sabido, a quantização funcional de uma teoria de calibre exige a eliminação da liberdade de calibre. Então, temos a nossa disposição um conjunto in nito de descrições alternativas para a mecânica quântica não-comutativa, uma para cada calibre. Estudamos as características relevantes deste in nito conjunto de correspondências. A quantização funcional da teoria de calibre é explicitamente realizada para dois calibres diferentes e os resultados comparados com o correspondente ao sistema de segunda classe. Dentro do quadro operatorial, a teoria de calibre é quantizada utilizando-se o método de Dirac. / This work is concerned with the global consistency of the quantum dynamics of noncommutative systems. Our point of departure is the theory of constrained systems, since it provides a uni ed description of the classical and quantum dynamics for the models under investigation. We then analise the problem concerned with the su cient conditions for the existence of the Born series and unitarity and turn, afterwards, into studying the functional quantization of non-commutative systems. The compatibility between the operator and the functional approaches is established in full generality. Subsequently, the generalized Weyl transform of index α is used to implement the time-slice de nition of the phase space path integral yielding the Feynman kernel in the case of noncommutative quantum mechanics. As expected, this representation for the Feynman kernel is not unique but labeled by the real parameter α. We succeed in proving that the α-dependent contributions disappear at the limit where the time slice goes to zero. This proof of consistency turns out to be intricate because the Hamiltonian necessarily involves products of noncommuting operators. The antisymmetry of the matrix parameterizing the noncommutativity plays a key role in the cancelation mechanism of the α-dependent terms. Finally, we study the embedding procedure formulated by Batalin, Fradkin and Tyutin (BFT) which enables one to transform these noncommutative systems into an Abelian gauge theory exhibiting only rst class constraints. The appropriateness of the BFT embedding, as implemented in this work, is veri ed by showing that there exists a one to one mapping linking the second class model with the gauge invariant sector of the gauge theory. As is known, the functional quantization of a gauge theory calls for the elimination of its gauge freedom. Then, we have at our disposal an in nite set of alternative descriptions for noncommutative quantum mechanics, one for each gauge. We study the relevant features of this in nite set of correspondences. The functional quantization of the gauge theory is explicitly performed for two di erent gauges and the results compared with that corresponding to the second class system. Within the operator framework the gauge theory is quantized by using Dirac's method.

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / We investigate the anomalous Zeeman effect for the hydrogen atom in noncommutative quantum mechanics. By using of the Bopp's shift method the nonrelativistic regime is evaluated and the noncommutative Hamiltonian is determined. By means the first order perturbation theory, the energy correction is calculated for the case of weak external magnetic field. We obtained the orbital and spin Landé factors on noncommutative space. It is shown that the experimental value for the orbital and spin Landé factors put an upper bound on the magnitude of the parameter of noncommutativity of the order of 0 . (8GeV )-2and 0 . (0; 01GeV )-2, respectively. We use the same perturbation calculation for the null external magnetic eld case, showing that some energy shift appears, modifying the ne structure spectrum. Finally, we calculate the Lamb shift and comparing the result with the experimental value from spectroscopy, we got a new bound for the noncommutative parameter, 0 . (3GeV )-2. / Investigamos o efeito Zeeman anâmalo para o átomo de hidrogênio em mecânica quântica não comutativa. Utilizando-se do método Bopp's shift, o regime não relativístico de avaliado e o Hamiltoniano não comutativo é determinado. Usando a teoria de perturbação de primeira ordem, a correção para a energia é calculada para o caso de campo magnético externo fraco. Obtemos os fatores de Landé orbital e de spin em espaço não comutativo. É mostrado que o valor experimental para os fatores de Landé orbital e de spin, impõem um limite superior na magnitude do parâmetro de não comutatividade da ordem de 0 (8GeV )-2 e (0; 01GeV )-2, respectivamente. Utilizamos o mesmo cálculo de perturbação para o caso de campo magnético externo nulo, mostrando que algum shift de energia aparece, que modica espectro de estrutura fina. Finalmente, calculamos o Lamb shift e comparando o resultado com o valor experimental da espectroscopia, obtemos um novo limite para o parâmetro não comutativo, 0 . (3GeV )-2.

Submitted by Renata Lopes (renatasil82@gmail.com) on 2016-12-22T14:29:13Z No. of bitstreams: 1 cristhianoandregamaranoduartecarneirosilva.pdf: 577501 bytes, checksum: 1d4ac19d80966a6129b9b190ed9b7eec (MD5) / Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2017-02-07T13:10:11Z (GMT) No. of bitstreams: 1 cristhianoandregamaranoduartecarneirosilva.pdf: 577501 bytes, checksum: 1d4ac19d80966a6129b9b190ed9b7eec (MD5) / Made available in DSpace on 2017-02-07T13:10:12Z (GMT). No. of bitstreams: 1 cristhianoandregamaranoduartecarneirosilva.pdf: 577501 bytes, checksum: 1d4ac19d80966a6129b9b190ed9b7eec (MD5) Previous issue date: 2013-02-19 / Deixado de lado durante anos na Mecânica Quântica, o Emaranhamento é visto hoje em dia como uma fonte, um recurso a ser utilizado. Cabendo a cada pesquisador aproveita-lo da melhor forma possível. Usado para gerar algoritmos mais eficientes, teleportar estados quânticos, e realizar tarefas antes impossíveis, o emaranhamento pode ser um recurso ainda mais estranho. Basta ver o fenômeno da catálise, onde o emaranhamento extra utilizado não é consumido. Aqui nosso objetivo é estudar um pouco mais sobre a catálise em sistemas quânticos e obter uma maneira de dizer quais estados são catalisadores em potencial. / Left aside for years in quantum theory, the entanglement is today a source, a resource to be utilised. Each researcher should use it of the best way possible. Used to generate faster algorithms, to teleport states and perform tasks before impossibles, the entanglement may be a more strange source. Just watch the catalysis phenomenon, where the extra entanglement utilized is not consumed. Here our goal is studying just a little bit of catalysis in quantum systems and get a way to say which states are potential catalysts.

O estudo de matrizes aleatórias na física tradicionalmente ocorre no contexto dos modelos de Wigner e na estatística por modelos de Wishart, que se conectam através do threefold way de Dyson para matrizes aleatórias reais, complexas e de quaternios indexadas respectivamente pelo índice B = 1; 2; 4 de Dyson. Estudos recentes mostraram o caminho para que estes modelos fossem generalizados para valores reais de B, permitindo o estudo de ensembles com índice arbitrário. Neste trabalho, estudamos as propriedades estatísticas destes sistemas e exploramos a física subjacente nos modelos de Wigner e Wishart e investigamos, através de cálculos numéricos, os efeitos de localização nos modelos de geral. Também introduzimos quebras na simetria desta nova forma e estudamos numericamente os resultados da estatística dos sistemas perturbados. / The study of random matrices in physics has traditionally occurred in the context of Wigner models and in statistics by Wishart models, which are connected through Dyson\'s threefold way for real, complex and quaternion random matrices index by the Dyson _ = 1; 2; 4 index, respectively. Recent studies have shown the way by which these models are generalized for real values of _, allowing for the study the ensembles with arbitrary index. In this work, we study the statistical properties of these systems and explore the underlying physics in Wigner\'s and Wishart\'s models through and investigate through numerical calculations the e_ects of localization in general _ models. We also introduce symmetry breaks in this new form and study numerically the results of the statistics of the disturbed systems.

Neste trabalho, a reação O(3P) + HBr → OH + Br, que se insere no contexto da química atmosférica, mais especificamente nos ciclos de destruição catalítica do ozônio, foi estudada empregando superfícies de energia potencial ab initio de alta qualidade. Construímos superfícies para os estados eletrônicos 3A\" e 3A\', baseadas na expansão de muitos corpos, com potenciais de dois corpos ajustados por funções \"switched-MLJ\" e potenciais de três corpos interpolados utilizando o método RKHS. Os pontos ab initio utilizados foram obtidos no nível de teoria MRCISD+Q/CBS+SO. A superfície final para o estado eletrônico 3A\" foi corrigida por um fator multiplicativo de modo que reproduzisse cálculos benchmark para a altura de barreira, em que foram considerados efeitos relativísticos (escalares e spin-órbita), correlação caroço-valência e correlação de ordem alta (excitações triplas e quádruplas). As principais características da SEP 3A\" são dois mínimos de van der Walls no canal de entrada e saída e um estado de transição com uma barreira energética de 5,01 kcal mol-1. A SEP 3A\' tem um estado de transição linear em 6,45 kcal mol-1. O valor obtido para a entalpia de reação, a 0 K, foi de -15,7 kcal mol-1, muito próximo do valor experimental de -15,14 kcal mol-1. Calculamos constantes de velocidade, no intervalo de 200 a 1000 K, utilizando a teoria do estado de transição variacional com contribuições de tunelamento multidimensional (ICVT/µOMT) e com uma aproximação de espalhamento reativo quântico (QM/JS). Estes valores estão em ótima concordância com os dados experimentais da literatura, em todo intervalo de temperatura em que estão disponíveis: de 221 a 554 K para reação O + HBr e de 295 a 419 K para reação O + DBr. As constantes de velocidade, a 298 K e em cm3 molécula-1 s-1, obtidas para a reação O + HBr são: 3,62·10-14 (ICVT/µOMT) e 3,35·10-14 (QM/JS), enquanto que o valor experimental é 3,78·10-14. A qualidade destes resultados reforça nossa confiança nos procedimentos e aproximações utilizadas, abrindo caminho para a caracterização, em alto nível, de uma grande variedade de reações em fase gasosa. / In this work, the O(3P) + HBr → OH + Br reaction, which is relevant to atmospheric chemistry, specially for the catalytic ozone depletion, was studied using high-level ab initio potential energy surfaces. We constructed surfaces for the 3A\" and 3A\' electronic states, based on the many-body expansion, with the two-body potentials adjusted by the switched-MLJ function and the three-body potentials interpolated using the RKHS method. The ab initio points were calculated at the MRCISD+Q/CBS+SO level of theory. The main features of the 3A\" are the presence of two van der Waals minima, at the entrance and exit channels, and a transition state with a barrier height of 5.01 kcal mol-1. The 3A\' PES has a linear transition state at 6.45 kcal mol-1. We obtained the enthalpy of reaction, at 0 K, of -15.7 kcal mol-1, in close agreement with the experimental value of -15.14 kcal mol-1. Rate constants, in the temperature range from 200 to 1000 K, were calculated using the variational transition state theory with contributions of multidimensional tunneling (ICVT/µOMT) and also a quantum reactive scattering approach (QM/JS). Their values are in fair agreement with the experimental data in the literature in the whole temperature range available: from 221 to 554 K for the O + HBr reaction, and from 295 to 419 K for the O + DBr reaction. At 298 K, the calculated rate constants, in cm3 molecule-1 s-1, for the O + HBr reaction are 3.62·10-14 (ICVT/µOMT) and 3.35·10-14 (QM/JS); and the experimental value is 3.78·10-14. The quality of these results reinforces our confidence in the procedures and approximations used, leading to the possibility of high-level characterization of a variety of gas phase reactions.

Neste trabalho de Mestrado, foram feitos estudos do comportamento fotofísico da fisetina em diversos solventes através de medidas de absorção de luz UV-Visível, fluorescência estática e resolvida no tempo e da interação entre fisetina (3,3\',4\',7-tetrahidroxiflavona) e 7-hidroxiflavona com ciclodextrinas ( beta e gama) (CDs) através de experimentos de absorção de luz UV-Visível, sinal induzido de dicroísmo circular, fluorescência estática e resolvida no tempo, anisotropia de estado estacionário e RMN de 1H, focando a dependência destas medidas em função da temperatura e do pH. Os resultados experimentais foram comparados com estudos mecânico-quânticos baseados no modelo semi-empírico SAM1 (AMPAC), e nos funcionais B3LYP e MPW1PW91, da Teoria do Funcional de Densidade, empregando os conjuntos de funções de base 6-311G* e 3-21G**. Os estudos da fisetina em diferentes solventes próticos e apróticos mostraram que a fluorescência da sonda é fortemente dependente do solvente. Resultados experimentais indicam a formação de complexos de inclusão entre as CDs e os flavonóides acima. A fisetina com ?-CD forma complexo de estequiometria 1:1 nos meios neutro/ácido e básico, cujos valores de constante de complexação são 900 +- 100 +_ 240 +_ 90 (L/mol), respectivamente. Os dados teóricos evidenciaram que a inclusão da fisetina na beta-CD ocorre preferencialmente pelo anel fenila. O complexo com a gama-CD apresenta estequiometria de 1:1 em meio ácido/neutro e de 1:2 em meio básico, com constantes de complexação de 94 +- 30 e 130 +- 10 (L/mol), respectivamente. Os estudos com a 7-hidroxiflavona revelaram que somente ocorre a formação de complexos com a beta-CD de estequiometria 1:1 e não há dependência do pH. As constantes de complexação obtidas nos meios ácido/neutro e básico são similares, 1430 +-- 510 e 1220 +- 165 L/mol, respectivamente. / In this work, the photophysics of fisetin (3,3\',4\',7-tetrahydroxyflavone) in several solvents was studied through UV-vis absorption spectra, steady-state and time-resolved fluorescence measurements. The interaction between fisetin and 7-hydroxyflavone and cyclodextrins (b- e g-) (CDs) was also investigated by UV-vis absorption spectra, induced signal of circular dichroism, steady-state and time-resolved fluorescence, steady-state anisotropy, and 1H NMR, with dependence on pH and temperature. Some experimental data were compared with quantum-mechanics studies based on the SAM1 (AMPAC) semi-empirical model, as well as with the B3LYP and MPW1PW91 functional models from the Density Functional Theory using the 6-311G* and 3-21G* basis sets. The study of the photophysics of fisetin in protic and aprotic solvents showed a complex behavior and a strong dependence on the solvent. The occurrence of many equilibria between the possible structures of fisetin, e.g. the normal, a few deprotonated ones, and the tautomer due to the excited state intramolecular proton transfer can be responsible for the complex analyses of these experimental data. The spectroscopic measurements show that, at pH 4.0 and 6.5, the complex fisetin - b-CD is formed in a Fis:b-CD 1:1 stoichiometry and an equilibrium constant (K) of 900 ± 100 L/mol. In basic medium (pH 11.5), K decreases to 240 ± 90 L/mol. Molecular modeling points out that the inclusion complex is formed preferentially via entry of the fisetin phenyl group into b-CD. On the other hand, the fisetin - g-CD has a stoichiometry of 1:1 in acid/neutral solutions and of 1:2 in basic conditions. The K values are 94 ± 30 e 130 ± 10 (L/mol), respectively. The 7-hydroxyflavone can only form inclusion complexes with b-CD. The stoichiometry is 1:1 and there is no dependence on pH. Both equilibrium constants determined either in acid or basic medium is very similar to each other, 1430 ± 510, and 1220 ± 165 L/mol, respectively. For this reason, we suppose that the inclusion of this compound into b-CD is also through the phenyl ring of the flavonoid.

Submitted by Geandra Rodrigues (geandrar@gmail.com) on 2018-10-10T14:48:12Z No. of bitstreams: 1 guilhermeenriquealemanlopez.pdf: 6728480 bytes, checksum: d96cb4f60e6df31a85d6b383dec056f1 (MD5) / Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2018-10-16T13:35:18Z (GMT) No. of bitstreams: 1 guilhermeenriquealemanlopez.pdf: 6728480 bytes, checksum: d96cb4f60e6df31a85d6b383dec056f1 (MD5) / Made available in DSpace on 2018-10-16T13:35:18Z (GMT). No. of bitstreams: 1 guilhermeenriquealemanlopez.pdf: 6728480 bytes, checksum: d96cb4f60e6df31a85d6b383dec056f1 (MD5) Previous issue date: 2018-08-24 / O objetivo deste trabalho é o estudo de procedimento de quantização canônica de uma partícula em um espaço curvo e sobre uma superfície de espaço Euclidiano. Estudaremos quantização canônica em coordenadas curvilineares, e em seguida vamos adaptar no caso de espaço curvo. Fizemos comparação crítica deste formalismo com três procedimentos principais apresentados na literatura desta área. / The aim of this work is to study the canonical quantization procedure of a particle in a Riemann space, as well as on a surface embedded in Euclidean space. To this aim, we rewrite quantum mechanics of a particle in Euclidean space in curvilinear coordinates. This allows us to formulate certain quantization procedure in a Riemann space. The resulting picture is compared with three quantization proposals known in the literature.

This thesis explores the possibility of using parallel algorithms to calculate the dynamics of driven quantum systems prevalent in atomic physics. In this process, new as well as existing algorithms are considered. The thesis is split into three parts. In the first part an attempt is made to develop a new formalism of the time dependent Schroedinger equation (TDSE) in the hope that the new formalism could lead to a parallel algorithm. The TDSE is written as an eigenvalue problem, the ground state of which represents the solution to the original TDSE. Even though mathematically sound and correct, it turns out the ground state of this eigenvalue problem cannot be easily found numerically, rendering the original hope a false one. In the second part we borrow a Bayesian global optimisation method from the machine learning community in an effort to find the optimum conditions in different systems quicker than textbook optimisation algorithms. This algorithm is specifically designed to find the optimum of expensive functions, and is used in this thesis to 1. maximise the electron yield of hydrogen, 2. maximise the asymmetry in the photo-electron angular distribution of hydrogen, 3. maximise the higher harmonic generation yield within a certain frequency range, 4. generate short pulses via combining higher harmonics generated by hydrogen. In the last part, the phenomenon of dynamic interference (temporal equivalent of the double-slit experiment) is discussed. The necessary conditions are derived from first principles and it is shown where some of the previous analytical and numerical studies have gone wrong; it turns out the choice of gauge plays a crucial role. Furthermore, a number of different scenarios are presented where interference in the photo-electron spectrum is expected to occur.

La spectroscopie de Résonance Magnétique Nucléaire (RMN) Haute Résolution à l’angle magique (HRMAS) joue un rôle de plus en plus prépondérant pour le diagnostic médical. Cette technique permet d’établir les empreintes ex vivo des métabolites de tissus sains et pathologiques. Cependant, pour certains métabolites, les valeurs des déplacements chimiques des groupes de protons peuvent légèrement varier en fonction de l’environnement des tissus ou cellules, particulièrement de son acidité. Cet effet gêne l’estimation correcte des concentrations des métabolites lorsqu’on utilise des algorithmes fondés sur des bases de métabolites. Ce travail est dévolu aux méthodes d’optimisation des bases de métabolites, notamment aux algorithmes de correction des changements de déplacements chimiques. Deux méthodes de traitement du signal ont été développées pour l’optimisation simple et rapide des signaux / spectres : contraction/expansion du signal moyennant ré-échantillonnage et fractionnement du spectre. Une autre méthode, QM-QUEST, conjuguant la simulation par Mécanique Quantique et la quantification, a été mise en œuvre. Cette dernière permet l’ajustement plus robuste des spectres en limitant l’implication de l’utilisateur et préserve les empreintes correctes des métabolites. Son efficacité est démontrée pour la quantification de spectres RMN de biopsies cérébrales humaines d’oligodendroglioma, obtenues à 11.7 Tesla et de spectres de cellules acquis à 9.4 T par la technique RMN-HRMAS. Etant donné la nécessité de simulation rapide des signaux RMN basée sur la Mécanique Quantique, une partie du travail est vouée à une méthode approchée accélérant la simulation. L’algorithme fondé sur la fragmentation du système de spins pourrait devenir une partie importante de la méthode d’optimisation QM-QUEST et sema mis en œuvre en tant qu’option de simulation de la méthode NMR-SCOPE, module du logiciel jMRUI. / From day to day, the role of HRMAS (High-Resolution Magic Angle Sinning) Nuclear Magnetic Resonance Spectroscopy (NMRS) in medical diagnosis is increasing. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. Automatic spectrum quantitation enables monitoring of diseases. However for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis-set. The present word is devoted to the optimization of NMR metabolite basis set signals, particularly to the algorithms of chemical shift mismatch correction. Two sighal processing (“warping”) methods were developed for simple and fast spectrum optimization : signal stretching/shrinking (resampling) and spectrum splitting. Then, another optimization method, QM-QUEST, coupling Quantrum Mechanical simulation and quantitation algorithms was implemented. The latter provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 Tesla and spectra of cells acquired at 9.4T by HRMAS-NMR. As the necessity of fast NMR signal simulation based on quantum Mechanics is raised in the thesis, a part of the word is dedicated to an approximate method speeding-up the calculations. The algorithm based on spin-system fragmentation could become an important part of the QM-QUEST optimization method and will be implemented as an option of simulation in NMR-SCOPE, module of the jMRUI software package.

The first aim of this thesis is to perform relativistic calculation of atomic and ionic polarizabilities and two-photon decay rates. Hydrogenic systems are treated by the Lagrange-mesh method. The extension to alkali-like systems is realized by means of a semiempirical-core-potential approach combined with the Lagrange-mesh method. The studied systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals are defined by a Dirac-Hartree-Fock (DHF) calculation using the GRASP2K package. The valence electron is described by a Dirac-like Hamiltonian involving a core-polarization potential to simulate the core-valence electron correlation. Polarizabilities appear in a large number of fields and applications, namely in cold atoms physics, metrology and chemical physics. Two-photon transitions are part of a priori highly unlikely processes and are therefore called forbidden radiative processes. Experimental situations report decays from metastable excited states through these channels. Long lifetimes were measured for highly charged Be-like ions in recent storage-ring experiments, but their interpretation is problematic. The study of the competition between forbidden (one-photon beyond the dipole approximation, or multi-photon) and unexpected (hyperfine-induced or induced by external magnetic fields) radiative processes is all obviously relevant. The second aim of this thesis is to perform relativistic ab initio calculations of electronic isotope-shift (IS) factors by using the multiconfiguration DHF (MCDHF) method implemented in the RIS3/GRASP2K and RATIP program packages. Using the MCDHF method, two different approaches are adopted for the computation of electronic IS factors for a set of transitions between low-lying levels of neutral systems. The first one is based on the estimate of the expectation values of the one- and two-body nuclear recoil Hamiltonian for a given isotope, including relativistic corrections derived by Shabaev, combined with the calculation of the total electron densities at the origin. In the second approach, the relevant electronic factors are extracted from the calculated transition shifts for given triads of isotopes. These electronic quantities together with observed ISs between different pairs of isotopes provide the changes in mean-square charge radii of the atomic nuclei. Within this computational approach for the estimation of the mass- and field-shift factors, different models for electron correlation are explored in a systematic way to determine a reliable computational strategy, and to estimate theoretical error bars of the IS factors. / Doctorat en Sciences de l'ingénieur et technologie / info:eu-repo/semantics/nonPublished