Abstract: Considering the Schrödinger equation $\Delta_x u = i\partial{u}/\partial{t}$, we have a solution $u$ on the form $$u(x, t)= (2\pi)^{-n} \int_{\RR} {e^{i x\cdot \xi}e^{it|\xi|^2}\widehat{f}(\xi)}\, d \xi, x \in \RR, t \in \mathbf{R}$$ where $f$ belongs to the Sobolev space. It was shown by Sjögren and Sjölin, that assuming $\gamma : \mathbf{R}_+ \rightarrow \mathbf{R}_+ $ being a strictly increasing function, with $\gamma(0) = 0$ and $u$ and $f$ as above, there exists an $f \in H^{n/2} (\RR)$ such that $u$ is continuous in $\{ (x, t); t>0 \}$ and $$\limsup_{(y,t)\rightarrow (x,0),|y-x|<\gamma (t), t>0} |u(y,t)|= + \infty$$ for all $x \in \RR$. This theorem was proved by choosing $$\widehat{f}(\xi )=\widehat{f_a}(\xi )= | \xi | ^{-n} (\log | \xi |)^{-3/4} \sum_{j=1}^{\infty} \chi _j(\xi)e^{- i( x_{n_j} \cdot \xi + t_j | \xi | ^a)}, \, a=2,$$ where $\chi_j$ is the characteristic function of shells $S_j$ with the inner radius rapidly increasing with respect to $j$. The purpose of this essay is to explain the proof given by Sjögren and Sjölin, by first showing that the theorem is true for $\gamma (t)=t$, and to investigate the result when we use $$S^a f_a (x, t)= (2 \pi)^{-n}\int_{\RR} {e^{i x\cdot \xi}e^{it |\xi|^a}\widehat{f_a}(\xi)}\, d \xi$$ instead of $u$.

The objective of the thesis is to treat the Schrodinger equation in parallel with a standard treatment of the heat equation. In the books of the Rubensteins and Kress, the heat equation initial value problem is converted into a Volterra integral equation of the second kind, and then the Picard algorithm is used to find the exact solution of the integral equation. Similarly, the Schrodinger equation boundary initial value problem can be turned into a Volterra integral equation. We follow the books of the Rubinsteins and Kress to show for the Schrodinger equation similar results to those for the heat equation. The thesis proves that the Schrodinger equation with a source function does indeed have a unique solution. The Poisson integral formula with the Schrodinger kernel is shown to hold in the Abel summable sense. The Green functions are introduced in order to obtain a representation for any function which satisfies the Schrodinger initial-boundary value problem. The Picard method of successive approximations is to be used to construct an approximate solution which should approach the exact Green function as n goes to infinity. To prove convergence, Volterra kernels are introduced in arbitrary Banach spaces, and the Volterra and General Volterra theorems are proved and used in order to show that the Neumann series for the L^1 kernel, the L^infinity kernel, the Hilbert-Schmidt kernel, the unitary kernel, and the WKB kernel converge to the exact Green function. In the WKB case, the solution of the Schrodinger equation is given in terms of classical paths; that is, the multiple scattering expansions are used to construct from, the action S, the quantum Green function. Then the interior Dirichlet problem is converted into a Volterra integral problem, and it is shown that Volterra integral equation with the quantum surface kernel can be solved by the method of successive approximations.

<p>In this thesis, which consists of four papers, we study the discrete spectrum of Schrödinger operators in waveguides. In these domains the quadratic form of the Dirichlet Laplacian operator does not satisfy any Hardy inequality. If we include an attractive electric potential in the model or curve the domain, then bound states will always occur with energy below the bottom of the essential spectrum. We prove that a magnetic field stabilises the threshold of the essential spectrum against small perturbations. We deduce this fact from a magnetic Hardy inequality, which has many interesting applications in itself.</p><p>In Paper I we prove the magnetic Hardy inequality in a two-dimensional waveguide. As an application, we establish that when a magnetic field is present, a small local deformation or a small local bending of the waveguide will not create bound states below the essential spectrum.</p><p>In Paper II we study the Dirichlet Laplacian operator in a three-dimensional waveguide, whose cross-section is not rotationally invariant. We prove that if the waveguide is locally twisted, then the lower edge of the spectrum becomes stable. We deduce this from a Hardy inequality.</p><p>In Paper III we consider the magnetic Schrödinger operator in a three-dimensional waveguide with circular cross-section. If we include an attractive potential, eigenvalues may occur below the bottom of the essential spectrum. We prove a magnetic Lieb-Thirring inequality for these eigenvalues. In the same paper we give a lower bound on the ground state of the magnetic Schrödinger operator in a disc. This lower bound is used to prove a Hardy inequality for the magnetic Schrödinger operator in the original waveguide setting.</p><p>In Paper IV we again study the two-dimensional waveguide. It is known that if the boundary condition is changed locally from Dirichlet to magnetic Neumann, then without a magnetic field bound states will occur with energies below the essential spectrum. We however prove that in the presence of a magnetic field, there is a critical minimal length of the magnetic Neumann boundary condition above which the system exhibits bound states below the threshold of the essential spectrum. We also give explicit bounds on the critical length from above and below.</p>

Cette thèse comporte deux parties sur les estimations dispersives pour l'équation de Schrödinger et celle des ondes. Si des résultats assez précis sont connus en dimension 1, 2 et 3, les meilleurs résultats en dimension supérieure ou égale à 4 sont connus depuis plus de dix ans et sont ceux de Beals pour l'équation des ondes et de Journé, Soffer et Sogge pour l'équation de Schrödinger. G.Vodev a traité le cas des hautes fréquences dans deux articles. Cette thèse complète l'étude en traitant le cas des basses fréquences, ce qui permet d'améliorer les résultats existants tout en apportant une nouvelle méthode de traitement. <br />Ces méthodes basées sur une étude approfondie des propriétés de la résolvante libre permettent aussi l'étude de la dimension 3, ce qui apporte des résultats nouveaux concernant l'équation des ondes. Elles permettent aussi de traiter le cas des hautes fréquences en dimension 2 pour les deux équations.<br /><br />Dans la première partie, pour l'équation des ondes, je prouve des estimations dispersives à basses fréquences en dimension supérieure ou égale à 3 pour une large classe de potentiels à valeurs réelles, à condition que 0 ne soit ni une valeur propre ni une résonance. Cette classe inclue pour n supérieur ou égal à 4 les potentiels à décroissance à l'infini V(x)=O(^{-(n+1)/2-\epsilon}). En dimension n=2, je prouve des estimations dispersives à hautes fréquences pour une large classe de potentiels à valeurs réelles.<br /><br />Pour l'équation de Schrödinger, je prouve de manière similaire des estimations dispersives à basses fréquences en dimension supérieure ou égale à 4 pour une large classe de potentiels à valeurs réelles, à condition que 0 ne soit ni une valeur propre ni une résonance. Cette classe inclue les potentiels décroissant à l'infini vérifiant V(x)=O(^{-(n+2)/2-\epsilon}). J'améliore aussi les résultats de Journé, Soffer et Sogge dans le cas où le potentiel vérifie des hypothèses de régularité. En dimension n=2, je prouve, en m'appuyant sur les estimations prouvées lors de l'étude de l'équation des ondes, des estimations dispersives à hautes fréquences toujours pour une classe de potentiels à valeurs réelles.

A novel method for integrating the time-dependent Schrödinger equation is presented. The moving boundary truncation (MBT) method is a time-dependent adaptive method that can significantly reduce the number of grid points needed to perform accurate wave packet propagation while maintaining stability. Hydrodynamic quantum trajectories are used to adaptively define the boundaries and boundary conditions of a fixed grid. The result is a significant reduction in the number of grid points needed to perform accurate calculations. A variety of model potential energy surfaces are used to evaluate the method. Excellent agreement with fixed boundary grids was obtained for each example. By moving only the boundary points, stability was increased to the level of the full fixed grid. Variations of the MBT method are developed which allow it to be applied to any potential energy surface and used with any propagation method. A variation of MBT is applied to the collinear H+H₂ reaction (using a LEPS potential) to demonstrate the stability and accuracy. Reaction probabilities are calculated for the three dimensional non-rotating O(³P)+H₂ and O(³P)+HD reactions to demonstrate that the MBT can be used with a variety of numerical propagation techniques. / text

published_or_final_version / Mechanical Engineering / Master / Master of Philosophy

Some semiconductor devices such as lasers have long had critical dimensions on the nanoscale where quantum effects are critical. Others such as MOSFETs are now being scaled to within this regime. Quantum effects neglected in semiclassical models become increasing important at the nanoscale. Meanwhile, scattering remains important even in MOSFETs of 10 nm and below. Therefore, accurate quantum transport simulators with scattering are needed to explore the essential device physics at the nanoscale. The work of this dissertation is aimed at developing accurate quantum transport simulation tools for deep submicron device modeling, as well as utilizing these simulation tools to study the quantum transport and scattering effects in the nano-scale semiconductor devices. The basic quantum transport method "Schrödinger Equation Monte Carlo" (SEMC) provides a physically rigorous treatment of quantum transport and phasebreaking inelastic scattering (in 3D) via real (actual) scattering processes such as optical and acoustic phonon scattering. The SEMC method has been used previously to simulate carrier transport in nano-scaled devices in order to gauge the potential reliability of semiclassical models, phase-coherent quantum transport, and other limiting models as the transition from classical to quantum transport is approached. In this work, SEMC-1D and SEMC-2D versions with long range polar optical scattering processes have been developed and used to simulate quantum transport in tunnel injection lasers and nanoscaled III-V MOSFETs. Simulation results serve not only to demonstrate the capabilities of the developed quantum transport simulators, but also to illuminate the importance of physically accurate simulation of scattering for the predictive modeling of transport in nano-scaled devices.

No description available.

In this diploma work, two versions of the discrete nonlinear Schrödinger (DNLS) equation are used to model a nonlinear layered photonic crystal system; the cubic DNLS (cDNLS) equation and the saturable DNLS (sDNLS) equation. They both have site-dependent coefficients to break mirror symmetry with respect to propagation direction, as well as to describe the linear and nonlinear properties of the system. Analytical solutions taking on plane wave form are, via the backward transfer map, used to derive a transmission coefficient as well as a rectifying factor to quantify the diode effect. The effect of varying site-dependent coefficients is studied in detail. Numerical simulations of Gaussian wave packets impinging on the system, using open boundary conditions, show the breaking of parity symmetry. Evidence of a change in the wave packet dynamics occurring in the transition between the cubic and the saturable DNLS model is presented. A saturated system prevents the wave packet from getting stuck in the nonlinear lattice layers. The transmission properties were found to be very sensitive to slight changes of the system parameters.

Made available in DSpace on 2014-06-11T19:27:08Z (GMT). No. of bitstreams: 0 Previous issue date: 2012-02-28Bitstream added on 2014-06-13T19:14:20Z : No. of bitstreams: 1 bazao_vr_me_prud.pdf: 2551094 bytes, checksum: 6407adf5649c80273f9cd3097f312d5f (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) / Neste trabalho fizemos um levantamento das diferentes versões discretas e contínuas dos argumentos de Gordon, utilizados no estudo espectral de operadores de Schrödinger unidimensionais. Estudamos como aproximações periódicas do potencial (caso contínuo) e ocorrências de estruturas repetitivas do potencial (caso discreto) permitem excluir o espectro pontual de tais operadores. No caso discreto, as aplicações dos argumentos de Gordon fornecem resultados genéricos, q.t.p. (quase toda parte) e uniformes sobre a ausência de espectro pontual para modelos de Schrödinger com potenciais gerados por substituições primitivas e rotações na circunferência. Parte dos resultados obtidos na demonstração desses argumentos podem ser usados para mostrar que o espectro dos operadores tem medida de Lebesgue zero. Consequentemente, com a ocorrência simultânea das propriedades ausência de espectro pontual e espectro com medida zero , obtemos operadores de Schrödinger com espectro puramente singular contínuo. No caso contí- nuo, as aplicações incluem operadores de Schrödinger gerados por potenciais de Gordon com frequências de Liouville, funções Hölder contínuas, funções escada e funções com singularidades locais / In this work review di erent versions of discrete and continuous Gordon's arguments, used in the spectral study of one-dimensional Schrödinger operators. We study periodic approximations of the potential (continuous case) and occurrences of repetitive structures of the potential (discrete case) that allow us to exclude the point spectrum of such operators. In the discrete case, the applications of Gordon's arguments supply generic results, almost sure and uniform on the absence of point spectrum for Schrödinger models with potentials generated by primitive substitutions and circle maps. Part of the results obtained in the demonstration of these arguments can be used to show that the spectrum of the operators has zero Lebesgue measure. Consequently, with the properties absence of point spectrum and spectrum with zero measure , we obtain Schrödinger operators with purely singular continuous spectrum. In the continuous case, the applications include Schrödinger operators generated by Gordon potentials with Liouville frequencies, Hölder continuous functions, step functions and functions with power-type singularities