Submitted by JÚLIO HEBER SILVA (julioheber@yahoo.com.br) on 2017-06-23T20:11:27Z No. of bitstreams: 2 Tese - Rafael Carvalho Couto - 2016.pdf: 25101346 bytes, checksum: 808fe5c57059f14ca58d1ef0dbe03f00 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) / Approved for entry into archive by Cláudia Bueno (claudiamoura18@gmail.com) on 2017-07-07T20:24:53Z (GMT) No. of bitstreams: 2 Tese - Rafael Carvalho Couto - 2016.pdf: 25101346 bytes, checksum: 808fe5c57059f14ca58d1ef0dbe03f00 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) / Made available in DSpace on 2017-07-07T20:24:53Z (GMT). No. of bitstreams: 2 Tese - Rafael Carvalho Couto - 2016.pdf: 25101346 bytes, checksum: 808fe5c57059f14ca58d1ef0dbe03f00 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Previous issue date: 2016-06-08 / Esta tese dedicada a estudos tericos e experimentais de espalhamento ressonante inelstico de raios-X (Resonant inelastic X-ray scattering - RIXS) de molculas de monxido de carbono e gua em fase gasosa. Usando estado da arte clculos ab initio de estrutura eletrnica e formalismo de pacotes de onda dependente do tempo, uma anlise completa dos espectros RIXS experimental dos dois sistemas moleculares foi realizada. Na anlise do CO RIXS, fomos capazes de reproduzir o experimento RIXS com excelente preciso, permitindo uma descrio completa dos espectros experimentais. Interferncia entre diferentes canais RIXS correspondentes disperso via orbitais moleculares ortogonais no estado excitado do CO descrito. Com a ajuda do espectro de alta resoluo e simulaes ab initio, mostramos a quebra da aproximao de Born-Oppenheimer na regio onde estados nais de Rydberg acoplam com o estado nal de valncia. Explicamos a formao de uma caracterstica espectral, que foi atribuda a um nico estado em estudos anteriores. Alm disso, atravs da combinao experimento-teoria, aprimoramos o mnimo do potencial do estado excitado de valncia E 1 , juntamente com o constante de acoplamento entre o estado de valncia e dois estados de Rydberg. A m de estudar a gua, desenvolvemos uma nova abordagem terica para descrever molculas triatmicas atravs do formalismo de propagao de pacote de ondas, que reproduz com grande preciso a estrutura vibracional os espectros experimentais RIXS de alta resoluo, permitindo obter importantes concluses. Ns demonstramos que, devido ao acoplamento dos modos vibracionais e anarmonicidade do potencial no estado fundamental e das superfcies de energia potencial do estados excitados, diferentes estados excitados de camada interna em RIXS podem ser usados como portas para sondar diferentes dinmicas de vibrao e para mapear o potencial do estado fundamental usando modos normais de vibrao molecular. O ajuste dos raios-X acima da ressonncia de absoro permite extrair informaes adicionais sobre o potencial do estado fundamental, devido alta excitao vibracional. Substituio isotpica investigada por meio de simulaes tericas e as importantes caractersticas da dinmica nuclear so discutidas, especialmente para o estado excitado de camada interna dissociativo, onde um chamado pico \atmico " formado. Este recurso crucial para explicar a dinmica nuclear em RIXS da gua. Mostramos o forte potencial de experimentos RIXS de alta resoluo combinados IV com simulaes tericas de alto nvel para estudos avanados de estados moleculares altamente excitados, bem como superfcies de energia potencial do estado fundamental, send utilizada como uma tcnica auxiliar para espectroscopia ptica e infra vermelho. / This Thesis is devoted to theoretical and experimental studies of resonant inelastic X-ray scattering (RIXS) of gas-phase carbon monoxide and water molecules. Using state-of-the-art ab initio electronic structure calculations and a time-dependent wave packet formalism, we make a complete analysis of the experimental RIXS spectra of the two molecular systems. In the CO RIXS analysis, we are able to reproduce the RIXS experiment with an excellent accuracy, allowing for a complete description of all experimental features. Interference between di erent RIXS channels corresponding to the scattering via orthogonal molecular orbitals in the core-excited state of CO is described. With the help of the high-resolution spectrum and extensive ab initio simulations we show the complete breakdown of the Born- Oppenheimer approximation in the region where forbidden nal Rydberg states are mixed with a valence allowed nal state. Here we explain the formation of a spectral feature which was attributed to a single state in previous studies. Moreover, through an experimentaltheoretical combination, we improve the minimum of the valence E 1 excited state, along with the coupling constant between the valence and two Rydberg states. In order to study the water system, we developed a new theoretical approach to describe triatomic molecules through the wave packet propagation formalism, which reproduces with high accuracy the vibrational structure of the high-resolution experimental quasi-elastic RIXS spectra, allowing to draw several important conclusions. We demonstrate that due to the vibrational mode coupling and anharmonicity of the ground and core-excited potential energy surfaces, di erent core-excited states in RIXS can be used as gates to probe di erent vibrational dynamics and to map the ground state potential using molecular vibrational normal modes. Tuning the X-rays above the absorption resonance allows to extract additional information about the ground state potential, due to high vibrational excitation. Isotopic substitution is investigated by theoretical simulations and important dynamical features are discussed, especially for the dissociative core-excited state, where a so-called \atomic" peak is formed. This feature is crucial to explain the nuclear dynamics in RIXS from water. We show the strong potential of high-resolution RIXS experiments combined with high-level theoretical simulations for advanced studies of highly excited molecular states, as well as of ground state potential energy surfaces, as an auxiliary technique to optical and IR spectroscopy.

In this thesis I have theoretically studied electron recombination processes with small molecular ions. In these kind of processes resonant states are involved. To calculate the potential energy for these states as a function of internuclear distance, structure calculations and scattering calculations have to be performed. So far I have been studying the ion-pair formation with in electron recombination with H3+. The cross section for this process has been calculated using different kind of models, both a time dependent quantum mechanical and a semiclassical. I have also studied the direct process of dissociative recombination of HF+. To calculate the total cross section for this process, we have performed wave packet propagation on thirty resonant states and summed up the individual cross sections for these states. The cross sections for both these processes have a similar appearance to those measured experimentally in the ion storage ring CRYRING in Stockholm. / QC 20101103

There are at least two common models for calculating the photoemission of accelerated electrons. The 'extended-charge-distribution' method uses the quantum probability current (multiplied by the electron charge) as a source current for Maxwell's equations. The 'point-like-emitter' method treats the electron like a point particle instead of like a diffuse body of charge. Our goal is to differentiate between these two viewpoints empirically. To do this, we consider a large electron wave packet in a high-intensity laser field, in which case the two viewpoints predict measurable photoemission rates that differ by orders of magnitude. Under the treatment of the 'extended-charge-distribution' model, the strength of the radiated field is significantly limited by interferences between different portions of the oscillating charge density. Alternatively, no suppression of photoemission occurs under the 'point-like-emitter' model because the electron is depicted as having no spatial extent. We designed an experiment to characterize the photoemission rates of electrons accelerated in a relativistic laser focus. Free electron wave packets are produced through ionization by an intense laser pulse at the center of a large vacuum chamber. These quantum wave packets can become comparable in size to the laser wavelength through natural spreading and interactions with the sharp ponderomotive gradients of the laser focus. Electron radiation emitted out the side of the focus is collected by one-to-one imaging into a 105-micron gold-jacketed fiber, which carries the light to a single photon detector located outside the chamber. The electron radiation is red-shifted due to mild relativistic acceleration, and we use this signature to spectrally filter the outgoing light to discriminate against background. In addition, the temporal resolution of the electronics allows distinction between light that travels directly from the focus into the collection system and laser light that may scatter from the chamber wall.

SOUSA, Ariel Adorno de. Vazamentos de corrente e ineficiência de transporte em nanoestruturas semicondutoras investigadas através de propagação de pacotes de onda. 2015. 149 f. Tese (Doutorado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2015. / Submitted by Edvander Pires (edvanderpires@gmail.com) on 2015-06-11T18:23:58Z No. of bitstreams: 1 2015_tese_aasousa.pdf: 11602478 bytes, checksum: 96b288e68aacaf0da271842e48706b70 (MD5) / Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2015-06-11T18:24:41Z (GMT) No. of bitstreams: 1 2015_tese_aasousa.pdf: 11602478 bytes, checksum: 96b288e68aacaf0da271842e48706b70 (MD5) / Made available in DSpace on 2015-06-11T18:24:41Z (GMT). No. of bitstreams: 1 2015_tese_aasousa.pdf: 11602478 bytes, checksum: 96b288e68aacaf0da271842e48706b70 (MD5) Previous issue date: 2015 / Advances in growth techniques have made possible the fabrication of quasi one-dimensional semiconductor structures on nanometric scales, called quantum dots, wires, wells and rings. Interest in these structures has grown considerably not only due to their possible applications in electronic devices and to their easy chemical manipulation, but also because they offer the possibility of experimentally exploring several aspects of quantum confinement, scattering and interference phenomena. In particular, in this work, we investigate the electronic and transport properties in quantum wells, wires and rings, whose dimensions can be achieved experimentally. For this purpose, we solve the time-dependent Schrödinger equation using the split-operator method in two dimensions. We address four different problems: in the first one, the electronic transport properties of a mesoscopic branched out quantum ring are discussed in analogy to the Braess Paradox of game theory, which, in simple words, states that adding an extra path to a traffic network does not necessarily improves its overall flow. In this case, we consider a quantum ringindex{Quantum ring} with an extra channel in its central region, aligned with the input and output leads. This extra channel plays the role of an additional path in a similar way as the extra roads in the classical Braess paradox. Our results show that in this system, surprisingly the transmission coefficient decreases for some values of the extra channel width, similarly to the case of traffic networks in the original Braess problem. We demonstrate that such transmission reduction in our case originates from both quantum scattering and interference effects, and is closely related to recent experimental results in a similar mesoscopic system. In the second work of this thesis, we extend the first system by considering different ring geometries, and by investigating the effects of an external perpendicular magnetic field and of obstructions to the electrons pathways on the transport properties of the system. For narrow widths of the extra channel, it is possible to observe Aharonov-Bohm oscillations in the transmission probability. More importantly, the Aharonov-Bohm phase acquired by the wave function in the presence of the magnetic field allows one to verify in which situations the transmission reduction induced by the extra channel is purely due to interference. We simulate a possible closure of one of the paths by applying a local electrostatic potential, which can be seen as a model for the charged tip of an atomic force microscope (AFM). We show that positioning the AFM tip in the extra channel suppresses the transmission reduction due to the Braess paradox, thus demonstrating that closing the extra path improves the overall transport properties of the system. In the third work, we analyze the tunneling of wave packets between two semiconductor quantum wires separated by a short distance. We investigate the smallest distance at which a significant tunneling between the semiconduting wires still occur. This work is of fundamental importantance for the manufacturing of future nanostructured devices, since it provides information on the minimum reasonable distances between the electron channels in miniaturized electronic circuits, where quantum tunnelling and interference effects will start to play a major role. In the last work of this thesis, we investigate the binding energy of the electron-impurity pair in a GaN/HfO2 quantum well. We consider simultaneously the contributions of all interactions in the self-energy due to the dielectric constant mismatch between materials. We investigate the electron-impurity bound states in quantum wells of several widths, and compared the results for different impurity positions. / Os avanços nas técnicas de crescimento tornaram possível a fabricação de estruturas semicondutoras quase-unidimensionais em escalas nanométricas, chamadas pontos, fios, poços e anéis quânticos. Interesse nessas estruturas tem crescido consideravelmente, não só devido às suas possíveis aplicações em dispositivos eletrônicos e à sua manipulação química fácil, mas também porque eles oferecem a possibilidade de explorar experimentalmente vários aspectos de confinamento quântico, espalhamento e fenômenos de interferência. Em particular, neste trabalho, investigamos as propriedades eletrônicas e de transporte em poços quânticos, fios e anéis, cujas dimensões podem ser alcançados experimentalmente. Para isto, resolvemos a equação de Schrödinger dependente do tempo utilizando o método Split-operator em duas dimensões. Nesta tese, abordamos quatro trabalhos, sendo o primeiro uma analogia ao Paradoxo de Braess para um sistema mesoscópico. Para isso, utilizamos um anel quântico com um canal adicional na região central, alinhado com os canais de entrada e saída. Este canal extra faz o papel do caminho adicional em uma rede de tráfego na teoria dos jogos, similar ao caso do paradoxo de Braess. Calculamos as auto-energias e a evolução temporal para o anel quântico. Surpreendentemente, o coeficiente de transmissão para algumas larguras do canal extra diminuiu, semelhante ao que acontece com redes de tráfego, onde a presença de uma via extra não necessariamente melhora o fluxo total. Com a analise dos resultados obtidos, foi possível determinar que neste sistema o paradoxo ocorre devido a efeitos de interferência e de espalhamento quântico. No segundo trabalho, foi feita uma extensão do primeiro, (i) aplicando-se um campo magnético, onde foi possível obter o efeito Aharonov-Bohm para pequenos valores do canal extra e controlar efeitos de interferência responsáveis pelo paradoxo mencionado, e (ii) fazendo também a aplicação de um potencial que simula a ponta de um microscópio de força atômica (AFM) interagindo com a amostra - este potencial é repulsivo e simula um possível fechamento do caminho em que o pacote de onda se propaga. Assim, neste trabalho, realizamos uma contra-prova do primeiro, onde observamos que com o posicionamento da ponta do AFM sobre canal extra, se diminui o efeito de redução de corrente devido ao paradoxo de Braess. No terceiro trabalho, realizamos uma análise de tunelamento entre dois fios quânticos separados por uma certa distância e calculamos qual a menor distância para qual ocorre tunelamento significativo nesse sistema eletrônico. Este trabalho é de fundamental importância para o manufaturamento de dispositivos nanoestruturados, porque nos permite investigar qual a distância mínima para a construção de um circuito eletrônico sem que haja interferências nas transmissões das informações. No quarto e último trabalho desta tese, investigamos a energia de ligação do elétron-impureza em GaN/HfO2 para um poço quântico. Consideramos simultaneamente as contribuições de todas as interações das auto-energias devido ao descasamento das constantes dielétricas entre os materiais. Foram estudados poços largos e estreitos, comparando os resultados para diferentes posições da impureza e a contribuição da auto-energia para o sistema.

The vibrational wave-packet dynamics of diatomic rubidium molecules (Rb2) in triplet states formed on the surface of superfluid helium nanodroplets is investigated both experimentally and theoretically. Detailed comparison of experimental femtosecond pump–probe spectra with dissipative quantum dynamics simulations reveals that vibrational relaxation is the main source of dephasing. The rate constant for vibrational relaxation in the first excited triplet state 13Σ+g is found to be constant γ ≈ 0.5 ns−1 for the lowest vibrational levels v [less, similar] 15 and to increase sharply when exciting to higher energies. / Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.

In this work, a DNS code was developed to investigate problems on transition in subsonic compressible boundary layer on a flat plate. Code validation tests were performed for linear and nonlinear stages of transition, on incompressible and compressible regimes. The focus of the present work is to investigate natural transition in subsonic boundary layers modeled by wave packets; and perform a preliminary study of transition induced by white noise. Three main problems were considered, namely, a DNS simulation and analysis of the ex- periment (MEDEIROS; GASTER, 1999b) of wave packet evolution on incompressible boundary layer, the influence of compressibility on wave packet evolution at subsonic Mach numbers and finally, a preliminary study of the evolution of a white noise perturbation in the boundary layer at Mach 0.2 and Mach 0.9. Comparisons between numerical and experimental results show remarkably good agreement in the linear and nonlinear stages, in both, spatial and Fourier spaces. A numerical simulation of this experiment and the analysis carried out is not available in the literature for wave packets in the incompressible boundary layer. The nonlinear modal analysis performed established the existence of tuned fundamental and subharmonic resonance of H-type and K-type in the packet. Influence of compressibility in the wave packet evolution was here investigated in boundary layers at Mach 0.7 and Mach 0.9. There are no works reported in the literature on wave packets in compressible subsonic boundary layer. In the linear regime, the oblique modes were the most unstable for Mach > 0.7, as expected by the results of the literature. In the nonlinear regime, strong streaks were observed, associated with low frequency modes that eventually decay downstream. An isolated wave packet at Mach 0.9 showed nonlinear amplification only in the subharmonic band, which may be associated to H-type or detuned resonance. However this packet has a relatively stable character. On the other hand, at Mach 0.9 spanwise interaction of wave packet pairs were more unstable than the isolated case, because stable modes for the isolated packet evolution becomes unstable in the wave packet interaction. This scenario evidenced the presence of oblique transition. Finally, the nonlinear evolution of the same white noise disturbance at Mach 0.2 and Mach 0.9 were observed to be completely different. In the incompressible boundary layer localized lambda vortex structures were observed, that could be associated to the local presence of H-type and/or K-type resonance. In the compressible regime, longitudinal vortex structures distributed across the entire domain seemed to be linked to oblique transition. In the white noise evolution, compressibility seems to have a stronger effect than in the wave packet evolution. In the conditions considered, the wave packet interaction appear to be a better representation of white noise compressible transition scenario. / No presente trabalho, um código DNS (Direct Numerical Simulation) foi desenvolvido para abordar problemas de transição para turbulência em camada limite subsônica compressível em uma placa plana. Foram realizados testes de validação de código , nos regimes linear e não linear do processo de transição, nos regimes incompressível e compressível. O foco do presente trabalho é estudar transição natural modelada por meio de pacotes de onda em camada limite compressível subsônica, e realizar uma análise preliminar da transição induzida por ruído branco. Três assuntos principais foram considerados: uma simulação DNS e uma análise comparativa com o experimento (MEDEIROS; GASTER, 1999b) sobre a evolução de um pacote de ondas em camada limite incompressível, a influência da compressibilidade na evolução de pacotes de ondas no regime subsônico, e por último, um estudo preliminar da transição induzida por ruído branco em Mach 0.2 e Mach 0.9. As comparações realizadas entre a solução numérica e os dados experimentais mostram uma boa concordância, nos regimes linear e não linear, tanto no espaço físico quanto no espaço de Fourier. A simulação numérica deste experimento e a análise realizada neste trabalho, não são encontradas na literatura para o regime incompressível. A análise modal não linear aplicada aos resultados, permitiu identificar a presença das ressonâncias tipo H e tipo K no pacote de ondas. A influência da compressibilidade na evolução dos pacotes de onda foi estudada em Mach 0.7 e Mach 0.9. Na literatura não há trabalhos sobre pacotes de ondas no regime sub- sônico. No regime linear da transição, os modos oblíquos resultam ser os mais instáveis para Mach > 0.7, como era de esperar, de acordo com os resultados da literatura. No regime não linear, foram observadas estrias de moderada amplitude, associadas com modos de baixa frequência que acabam decaindo. O pacote de ondas em Mach 0.9 apresentou amplificação não linear somente na banda subharmônica, que pode ser associada com transição tipo H ou ressonância dessintonizada. No entanto, o comportamento geral neste regime é estabilizante. Por sua vez, a interação entre pacotes de ondas em Mach 0.9 mostrou um comportamento desestabilizante, pois a interação acaba gerando amplificação não linear em modos que decaem no pacote isolado. Os modos amplificados sugerem a presença do mecanismo de transição oblíqua. Finalmente, a evolução da mesma perturbação constituída por ruído branco em Mach 0.2 e Mach 0.9, resultaram ser completamente diferentes. Na camada limite incompressível foram observados vórtices tipo lambda, que poderiam ser gerados pela presença localizada das ressonâncias tipo H e/ou tipo K. No regime compressível foram observados vórtices distribuidos em todo o domínio, o que sugere a presença da transição oblíqua. Na transição gerada por ruído branco a compressibilidade teve uma influência maior que no pacote de ondas. Nas condições estudadas, a interação entre pacotes de ondas parece ser uma melhor representação do ruído branco no regime compressível.

CoordenaÃÃo de AperfeÃoamento de Pessoal de NÃvel Superior / Os avanÃos nas tÃcnicas de crescimento tornaram possÃvel a fabricaÃÃo de estruturas semicondutoras quase-unidimensionais em escalas nanomÃtricas, chamadas pontos, fios, poÃos e anÃis quÃnticos. Interesse nessas estruturas tem crescido consideravelmente, nÃo sà devido Ãs suas possÃveis aplicaÃÃes em dispositivos eletrÃnicos e à sua manipulaÃÃo quÃmica fÃcil, mas tambÃm porque eles oferecem a possibilidade de explorar experimentalmente vÃrios aspectos de confinamento quÃntico, espalhamento e fenÃmenos de interferÃncia. Em particular, neste trabalho, investigamos as propriedades eletrÃnicas e de transporte em poÃos quÃnticos, fios e anÃis, cujas dimensÃes podem ser alcanÃados experimentalmente. Para isto, resolvemos a equaÃÃo de SchrÃdinger dependente do tempo utilizando o mÃtodo Split-operator em duas dimensÃes. Nesta tese, abordamos quatro trabalhos, sendo o primeiro uma analogia ao Paradoxo de Braess para um sistema mesoscÃpico. Para isso, utilizamos um anel quÃntico com um canal adicional na regiÃo central, alinhado com os canais de entrada e saÃda. Este canal extra faz o papel do caminho adicional em uma rede de trÃfego na teoria dos jogos, similar ao caso do paradoxo de Braess. Calculamos as auto-energias e a evoluÃÃo temporal para o anel quÃntico. Surpreendentemente, o coeficiente de transmissÃo para algumas larguras do canal extra diminuiu, semelhante ao que acontece com redes de trÃfego, onde a presenÃa de uma via extra nÃo necessariamente melhora o fluxo total. Com a analise dos resultados obtidos, foi possÃvel determinar que neste sistema o paradoxo ocorre devido a efeitos de interferÃncia e de espalhamento quÃntico. No segundo trabalho, foi feita uma extensÃo do primeiro, (i) aplicando-se um campo magnÃtico, onde foi possÃvel obter o efeito Aharonov-Bohm para pequenos valores do canal extra e controlar efeitos de interferÃncia responsÃveis pelo paradoxo mencionado, e (ii) fazendo tambÃm a aplicaÃÃo de um potencial que simula a ponta de um microscÃpio de forÃa atÃmica (AFM) interagindo com a amostra - este potencial à repulsivo e simula um possÃvel fechamento do caminho em que o pacote de onda se propaga. Assim, neste trabalho, realizamos uma contra-prova do primeiro, onde observamos que com o posicionamento da ponta do AFM sobre canal extra, se diminui o efeito de reduÃÃo de corrente devido ao paradoxo de Braess. No terceiro trabalho, realizamos uma anÃlise de tunelamento entre dois fios quÃnticos separados por uma certa distÃncia e calculamos qual a menor distÃncia para qual ocorre tunelamento significativo nesse sistema eletrÃnico. Este trabalho à de fundamental importÃncia para o manufaturamento de dispositivos nanoestruturados, porque nos permite investigar qual a distÃncia mÃnima para a construÃÃo de um circuito eletrÃnico sem que haja interferÃncias nas transmissÃes das informaÃÃes. No quarto e Ãltimo trabalho desta tese, investigamos a energia de ligaÃÃo do elÃtron-impureza em GaN/HfO2 para um poÃo quÃntico. Consideramos simultaneamente as contribuiÃÃes de todas as interaÃÃes das auto-energias devido ao descasamento das constantes dielÃtricas entre os materiais. Foram estudados poÃos largos e estreitos, comparando os resultados para diferentes posiÃÃes da impureza e a contribuiÃÃo da auto-energia para o sistema. / Advances in growth techniques have made possible the fabrication of quasi one-dimensional semiconductor structures on nanometric scales, called quantum dots, wires, wells and rings. Interest in these structures has grown considerably not only due to their possible applications in electronic devices and to their easy chemical manipulation, but also because they offer the possibility of experimentally exploring several aspects of quantum confinement, scattering and interference phenomena. In particular, in this work, we investigate the electronic and transport properties in quantum wells, wires and rings, whose dimensions can be achieved experimentally. For this purpose, we solve the time-dependent SchrÃdinger equation using the split-operator method in two dimensions. We address four different problems: in the first one, the electronic transport properties of a mesoscopic branched out quantum ring are discussed in analogy to the Braess Paradox of game theory, which, in simple words, states that adding an extra path to a traffic network does not necessarily improves its overall flow. In this case, we consider a quantum ringindex{Quantum ring} with an extra channel in its central region, aligned with the input and output leads. This extra channel plays the role of an additional path in a similar way as the extra roads in the classical Braess paradox. Our results show that in this system, surprisingly the transmission coefficient decreases for some values of the extra channel width, similarly to the case of traffic networks in the original Braess problem. We demonstrate that such transmission reduction in our case originates from both quantum scattering and interference effects, and is closely related to recent experimental results in a similar mesoscopic system. In the second work of this thesis, we extend the first system by considering different ring geometries, and by investigating the effects of an external perpendicular magnetic field and of obstructions to the electrons pathways on the transport properties of the system. For narrow widths of the extra channel, it is possible to observe Aharonov-Bohm oscillations in the transmission probability. More importantly, the Aharonov-Bohm phase acquired by the wave function in the presence of the magnetic field allows one to verify in which situations the transmission reduction induced by the extra channel is purely due to interference. We simulate a possible closure of one of the paths by applying a local electrostatic potential, which can be seen as a model for the charged tip of an atomic force microscope (AFM). We show that positioning the AFM tip in the extra channel suppresses the transmission reduction due to the Braess paradox, thus demonstrating that closing the extra path improves the overall transport properties of the system. In the third work, we analyze the tunneling of wave packets between two semiconductor quantum wires separated by a short distance. We investigate the smallest distance at which a significant tunneling between the semiconduting wires still occur. This work is of fundamental importantance for the manufacturing of future nanostructured devices, since it provides information on the minimum reasonable distances between the electron channels in miniaturized electronic circuits, where quantum tunnelling and interference effects will start to play a major role. In the last work of this thesis, we investigate the binding energy of the electron-impurity pair in a GaN/HfO2 quantum well. We consider simultaneously the contributions of all interactions in the self-energy due to the dielectric constant mismatch between materials. We investigate the electron-impurity bound states in quantum wells of several widths, and compared the results for different impurity positions.

In this work, a DNS code was developed to investigate problems on transition in subsonic compressible boundary layer on a flat plate. Code validation tests were performed for linear and nonlinear stages of transition, on incompressible and compressible regimes. The focus of the present work is to investigate natural transition in subsonic boundary layers modeled by wave packets; and perform a preliminary study of transition induced by white noise. Three main problems were considered, namely, a DNS simulation and analysis of the ex- periment (MEDEIROS; GASTER, 1999b) of wave packet evolution on incompressible boundary layer, the influence of compressibility on wave packet evolution at subsonic Mach numbers and finally, a preliminary study of the evolution of a white noise perturbation in the boundary layer at Mach 0.2 and Mach 0.9. Comparisons between numerical and experimental results show remarkably good agreement in the linear and nonlinear stages, in both, spatial and Fourier spaces. A numerical simulation of this experiment and the analysis carried out is not available in the literature for wave packets in the incompressible boundary layer. The nonlinear modal analysis performed established the existence of tuned fundamental and subharmonic resonance of H-type and K-type in the packet. Influence of compressibility in the wave packet evolution was here investigated in boundary layers at Mach 0.7 and Mach 0.9. There are no works reported in the literature on wave packets in compressible subsonic boundary layer. In the linear regime, the oblique modes were the most unstable for Mach > 0.7, as expected by the results of the literature. In the nonlinear regime, strong streaks were observed, associated with low frequency modes that eventually decay downstream. An isolated wave packet at Mach 0.9 showed nonlinear amplification only in the subharmonic band, which may be associated to H-type or detuned resonance. However this packet has a relatively stable character. On the other hand, at Mach 0.9 spanwise interaction of wave packet pairs were more unstable than the isolated case, because stable modes for the isolated packet evolution becomes unstable in the wave packet interaction. This scenario evidenced the presence of oblique transition. Finally, the nonlinear evolution of the same white noise disturbance at Mach 0.2 and Mach 0.9 were observed to be completely different. In the incompressible boundary layer localized lambda vortex structures were observed, that could be associated to the local presence of H-type and/or K-type resonance. In the compressible regime, longitudinal vortex structures distributed across the entire domain seemed to be linked to oblique transition. In the white noise evolution, compressibility seems to have a stronger effect than in the wave packet evolution. In the conditions considered, the wave packet interaction appear to be a better representation of white noise compressible transition scenario. / No presente trabalho, um código DNS (Direct Numerical Simulation) foi desenvolvido para abordar problemas de transição para turbulência em camada limite subsônica compressível em uma placa plana. Foram realizados testes de validação de código , nos regimes linear e não linear do processo de transição, nos regimes incompressível e compressível. O foco do presente trabalho é estudar transição natural modelada por meio de pacotes de onda em camada limite compressível subsônica, e realizar uma análise preliminar da transição induzida por ruído branco. Três assuntos principais foram considerados: uma simulação DNS e uma análise comparativa com o experimento (MEDEIROS; GASTER, 1999b) sobre a evolução de um pacote de ondas em camada limite incompressível, a influência da compressibilidade na evolução de pacotes de ondas no regime subsônico, e por último, um estudo preliminar da transição induzida por ruído branco em Mach 0.2 e Mach 0.9. As comparações realizadas entre a solução numérica e os dados experimentais mostram uma boa concordância, nos regimes linear e não linear, tanto no espaço físico quanto no espaço de Fourier. A simulação numérica deste experimento e a análise realizada neste trabalho, não são encontradas na literatura para o regime incompressível. A análise modal não linear aplicada aos resultados, permitiu identificar a presença das ressonâncias tipo H e tipo K no pacote de ondas. A influência da compressibilidade na evolução dos pacotes de onda foi estudada em Mach 0.7 e Mach 0.9. Na literatura não há trabalhos sobre pacotes de ondas no regime sub- sônico. No regime linear da transição, os modos oblíquos resultam ser os mais instáveis para Mach > 0.7, como era de esperar, de acordo com os resultados da literatura. No regime não linear, foram observadas estrias de moderada amplitude, associadas com modos de baixa frequência que acabam decaindo. O pacote de ondas em Mach 0.9 apresentou amplificação não linear somente na banda subharmônica, que pode ser associada com transição tipo H ou ressonância dessintonizada. No entanto, o comportamento geral neste regime é estabilizante. Por sua vez, a interação entre pacotes de ondas em Mach 0.9 mostrou um comportamento desestabilizante, pois a interação acaba gerando amplificação não linear em modos que decaem no pacote isolado. Os modos amplificados sugerem a presença do mecanismo de transição oblíqua. Finalmente, a evolução da mesma perturbação constituída por ruído branco em Mach 0.2 e Mach 0.9, resultaram ser completamente diferentes. Na camada limite incompressível foram observados vórtices tipo lambda, que poderiam ser gerados pela presença localizada das ressonâncias tipo H e/ou tipo K. No regime compressível foram observados vórtices distribuidos em todo o domínio, o que sugere a presença da transição oblíqua. Na transição gerada por ruído branco a compressibilidade teve uma influência maior que no pacote de ondas. Nas condições estudadas, a interação entre pacotes de ondas parece ser uma melhor representação do ruído branco no regime compressível.

<p>Multi-linear operators play an important role in analysis due to their multiple connections with and applications to other mathematical areas such as ergodic theory, elliptic regularity, and other problems in partial differential equations.</p> <p>Within the area of multi-linear operators, powerful methods were developed originating from the problem of the almost everywhere convergence of Fourier series. Indeed, in their work, Carleson and Fefferman lay the foundation of time-frequency analysis. By further refining their methods, M. Lacey and C. Thiele proved the boundedness of the classical bilinear Hilbert transform for a suitable range of Hölder indices.</p> <p>In this thesis, we consider the general boundedness properties of the bilinear Hilbert transform and the sub-bilinear maximal function along a suitable family of curves.</p> <p>In the first part of our work, we present a short proof of the maximal boundedness range for the sub-bilinear maximal function along non-flat curves, giving a unified treatment of both the singular and the maximal operators.</p> <p>In the second part, we discuss the boundedness of these operators along hybrid curves. This work aims to present a unified perspective that treats the case obtained by joining the zero-curvature features of the operators along flat curves with the non-zero curvature features along non-flat curves.</p>

Understanding the connection of the atomic structure and the physical properties of materials remains one of the elementary questions of condensed-matter physics. One research line in this quest started with the discovery of quasicrystals by Shechtman et al. in 1982. It soon became clear that these materials with their 5-, 8-, 10- or 12-fold rotational symmetries, which are forbidden according to classical crystallography, can be described in terms of mathematical models for nonperiodic tilings of a plane proposed by Penrose and Ammann in the 1970s. Due to the missing translational symmetry of quasicrystals, till today only finite, relatively small systems or periodic approximants have been investigated by means of numerical calculations and theoretical results have mainly been obtained for one-dimensional systems. In this thesis we study d-dimensional quasiperiodic models, so-called labyrinth tilings, with separable Hamiltonians in the tight-binding approach. This method paves the way to study higher-dimensional, quantum mechanical solutions, which can be directly derived from the one-dimensional results. This allows the investigation of very large systems in two and three dimensions with up to 10^10 sites. In particular, we contemplate the class of metallic-mean sequences. Based on this model we focus on the electronic properties of quasicrystals with a special interest on the connection of the spectral and dynamical properties of the Hamiltonian. Hence, we investigate the characteristics of the eigenstates and wave functions and compare these with the wave-packet dynamics in the labyrinth tilings by numerical calculations and by a renormalization group approach in connection with perturbation theory. It turns out that many properties show a qualitatively similar behavior in different dimensions or are even independent of the dimension as e.g. the scaling behavior of the participation numbers and the mean square displacement of a wave packet. Further, we show that the structure of the labyrinth tilings and their transport properties are connected and obtain that certain moments of the spectral dimensions are related to the wave-packet dynamics. Besides this also the photonic properties are studied for one-dimensional quasiperiodic multilayer systems for oblique incidence of light, and we show that the characteristics of the transmission bands are related to the quasiperiodic structure. / Eine der elementaren Fragen der Physik kondensierter Materie beschäftigt sich mit dem Zusammenhang zwischen der atomaren Struktur und den physikalischen Eigenschaften von Materialien. Eine Forschungslinie in diesem Kontext begann mit der Entdeckung der Quasikristalle durch Shechtman et al. 1982. Es stellte sich bald heraus, dass diese Materialien mit ihren laut der klassischen Kristallographie verbotenen 5-, 8-, 10- oder 12-zähligen Rotationssymmetrien durch mathematische Modelle für die aperiodische Pflasterung der Ebene beschrieben werden können, die durch Penrose und Ammann in den 1970er Jahren vorgeschlagen wurden. Aufgrund der fehlenden Translationssymmetrie in Quasikristallen sind bis heute nur endliche, relativ kleine Systeme oder periodische Approximanten durch numerische Berechnungen untersucht worden und theoretische Ergebnisse wurden hauptsächlich für eindimensionale Systeme gewonnen. In dieser Arbeit werden d-dimensionale quasiperiodische Modelle, sogenannte Labyrinth-Pflasterungen, mit separablem Hamilton-Operator im Modell starker Bindung betrachtet. Diese Methode erlaubt es, quantenmechanische Lösungen in höheren Dimensionen direkt aus den eindimensionalen Ergebnissen abzuleiten und ermöglicht somit die Untersuchung von sehr großen Systemen in zwei und drei Dimensionen mit bis zu 10^10 Gitterpunkten. Insbesondere betrachten wir dabei quasiperiodische Folgen mit metallischem Schnitt. Basierend auf diesem Modell befassen wir uns im Speziellen mit den elektronischen Eigenschaften der Quasikristalle im Hinblick auf die Verbindung der spektralen und dynamischen Eigenschaften des Hamilton-Operators. Hierfür untersuchen wir die Eigenschaften der Eigenzustände und Wellenfunktionen und vergleichen diese mit der Dynamik von Wellenpaketen in den Labyrinth-Pflasterungen basierend auf numerischen Berechnungen und einem Renormierungsgruppen-Ansatz in Verbindung mit Störungstheorie. Dabei stellt sich heraus, dass viele Eigenschaften wie etwa das Skalenverhalten der Partizipationszahlen und der mittleren quadratischen Abweichung eines Wellenpakets für verschiedene Dimensionen ein qualitativ gleiches Verhalten zeigen oder sogar unabhängig von der Dimension sind. Zudem zeigen wir, dass die Struktur der Labyrinth-Pflasterungen und deren Transporteigenschaften sowie bestimmte Momente der spektralen Dimensionen und die Dynamik der Wellenpakete in Beziehung zueinander stehen. Darüber hinaus werden auch die photonischen Eigenschaften für eindimensionale quasiperiodische Mehrschichtsysteme für beliebige Einfallswinkel untersucht und der Verlauf der Transmissionsbänder mit der quasiperiodischen Struktur in Zusammenhang gebracht.