Submitted by Biblioteca do Instituto de Física (bif@ndc.uff.br) on 2017-06-05T18:45:59Z No. of bitstreams: 1 Dissertação de mestrado - Rafael Mynssem Brum.pdf: 1829207 bytes, checksum: 8b52407e238edb901004b2e8de1dbdaf (MD5) / Made available in DSpace on 2017-06-05T18:45:59Z (GMT). No. of bitstreams: 1 Dissertação de mestrado - Rafael Mynssem Brum.pdf: 1829207 bytes, checksum: 8b52407e238edb901004b2e8de1dbdaf (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / O presente trabalho tem por finalidade descrever as propriedades termodinâmicas de um polímero em uma rede de Bethe de número de coordenação arbitrário q limitado por uma superfície na qual está fixado o monômero inicial da cadeia polimérica. Para isso, consideramos o problema de um ponto de vista combinatório de maneira a obter sua função de partição canônica e através dela (como método clássico da mecânica estatística) encontrarmos as grandezas termodinâmicas de interesse tais como a energia livre de Helmholtz, entropia, energia interna, pressão e etc. Realizamos nosso estudo inicialmente no caso atérmico e posteriormente consideramos uma interação atrativa entre os monômeros e a superfície. Também analisamos, no final de cada caso estudado (específico para q = 4 e geral para qualquer q), a transição de fase associada à adsorção do polímero na parede e seus efeitos na pressão. Notamos que a pressão, em geral, apresenta um decaimento exponencial com a distância em que o polímero está fixado. / This work describes the thermodynamic properties of a polymer on a Bethe lattice of arbitrary coordination number q which is limited by a surface on which the initial monomer of the polymer is xed. For this purpose, we consider the problem from a combinatoria point of view in order to obtain the canonical partiton function and, using clássical methods of statistical mechanics, the thermodynamic quantities of interest, such as the Helmholtz free energy, entropy internal energy, pressure, and so on. Initially we study the athermal case, and afterwards we include attractive interactions between the surface and the chain. We also, at the end of each case studied (q = 4 and general value of q), analize the adsorption transition of the polymer to the surface and its efects on the pressure. We notice that the pressure, in general, shows an exponential decay with the distance to the grafting point.

A dissertation submitted for the fulfilment of the requirements of the degree of Master of Science to the Faculty of Science, Witwatersrand University, Johannesburg. June 2016. / The combination of effective numerical techniques and scientific intuition to find new and novel types of materials is the process used in the discovery of materials for future technologies. Adding to that, being able to calculate the radiative lifetimes of excitons, exciton properties, and the optical properties by using efficient numerical techniques gives an estimation and identification of the best candidate materials for a solar cell. This approach is inexpensive and stable. Present ab initio methods based on Many-body perturbation theory and density functional theory are capable of predicting these properties with a high enough level of accuracy for most cases. The electronic properties calculated using GaAs as a reference system and the 3D hybird perovskite CH3NH3PbI3 are based on density functional theory. The optical properties are investigated by calculating the dielectric function. The theoretical framework of the radiative lifetime of excitons and calculating the exciton properties are based on Wannier model of the exciton and the Bethe-Salpeter equation. / MT2017

Estendemos a representação integral de Nakanishi para resolver o problema do estado ligado relativístico de duas partículas em duas dimensões espaciais no espaço de Minkowski, como um protótipo de um exciton (par eletrón-buraco) em uma folha de grafeno. Utilizamos neste estudo a equação de Bethe-Salpeter em 2+1 dimensões na aproximação de escada, para dois bósons interagentes através da troca de um bóson massivo (modelo de Yukawa). A amplitude de Bethe-Salpeter do estado ligado, solução da equação homogênea, foi escrita na representação integral de Nakanishi em 2+1 dimensões, e a equação para a função peso foi deduzida. O método utilizado para essa derivação faz uso da projeção na frente de luz da equação de Bethe-Salpeter, como recentemente feito para 3+1 dimensões. O essencial nesse método é reconhecer que a dinâmica efetiva da componente de valência da função de onda na frente de luz é capaz de descrever a complexidade da equação de Bethe-Salpeter quando essa é projetada na frente de luz. Também derivamos uma forma simplificada da equação integral para a função peso de Nakanishi baseados na conjectura de unicidade dessa função no regime não-pertubativo. Apresentamos, também, uma análise numérica da solução da eq. de Bethe-Salpeter para o estado ligado dos dois bósons em 2+1 dimensões na aproximação de escada.

A representação integral perturbativa de Nakanishi é usada pela primeira vez para resolver numericamente o problema relativístico do estado ligado de dois bósons em 2+1 dimensões no espaço de Minkowski. Utilizamos a representação integral perturbativa de Nakanishi para a amplitude de Bethe-Salpeter em três (2+1) dimensões, com o objetivo de obter o espetro e a estrutura de estados ligados, soluções da equação de Bethe-Salpeter homogênea, no espaço de Minkowski. A projeção na frente de luz da equação homogênea tri-dimensional de Bethe-Salpeter é usada na derivação da equação para a função peso de Nakanishi de estados ligados. Apresentamos o desenvolvimento formal em detalhes e aplicamos no estudo de um sistema ligado, composto por dois bósons escalares massivos interagindo através da troca de um campo escalar massivo. A forma explicita da equação integral homogênea é obtida na aproximação escada para a função peso de Nakanishi em 2+1 dimensões, e como uma simples aplicação do nosso formalismo, o modelo de Wick-Cutkosky é discutido. Realizamos um estudo quantitativo das soluções para os estados ligados da equação de Bethe-Salpeter em 2+1 dimensões, resolvendo numericamente a equação integral para a função peso de Nakanishi. Validamos o método quantitativamente comparando nossos resultados da equação de Bethe-Salpeter no Euclidiano.

Wei, Bobo = 基於Bethe Ansatz解的兩個一維多體模型的研究 / 魏勃勃. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2008. / Includes bibliographical references (leaves 62-68). / Abstracts in English and Chinese. / Wei, Bobo = Ji yu Bethe Ansatz jie de liang ge yi wei duo ti mo xing de yan jiu / Chapter 1 --- Introduction --- p.1 / Chapter 1.1 --- Cold atoms systems --- p.1 / Chapter 1.1.1 --- Optical lattice --- p.2 / Chapter 1.1.2 --- Feshbach resonance --- p.4 / Chapter 1.2 --- Outline of this work --- p.6 / Chapter 2 --- Review of Bethe ansatz method --- p.8 / Chapter 2.1 --- Introduction --- p.8 / Chapter 2.2 --- Coordinate Bethe ansatz: One-dimensional Bose gas --- p.10 / Chapter 2.2.1 --- N = 2 bosons case --- p.11 / Chapter 2.2.2 --- N = 3 bosons case --- p.13 / Chapter 2.2.3 --- Arbitrary N bosons case --- p.15 / Chapter 3 --- Persistent currents in the one-dimensional mesoscopic Hubbard ring --- p.18 / Chapter 3.1 --- Introduction --- p.18 / Chapter 3.2 --- The model and its Bethe ansatz soluiton --- p.20 / Chapter 3.3 --- The charge persistent current --- p.23 / Chapter 3.3.1 --- The charge persistent current and the on-site interaction U --- p.24 / Chapter 3.3.2 --- The charge persistent current and the system size L --- p.28 / Chapter 3.4 --- The spin persistent current --- p.30 / Chapter 3.4.1 --- The spin persistent current and the on-site interaction U --- p.30 / Chapter 3.4.2 --- The spin persistent current and the system size L --- p.32 / Chapter 3.5 --- Conclusions --- p.33 / Chapter 4 --- Exact results of two-component ultra-cold Fermi gas in a hard wall trap --- p.36 / Chapter 4.1 --- Introduction --- p.36 / Chapter 4.2 --- The model and its exact solution --- p.37 / Chapter 4.3 --- The Theoretical Background --- p.41 / Chapter 4.4 --- N = 2 --- p.44 / Chapter 4.4.1 --- Single-particle reduced density matrix and Position density distributions --- p.44 / Chapter 4.4.2 --- Momentum density distributions --- p.45 / Chapter 4.5 --- N = 3 --- p.46 / Chapter 4.5.1 --- Single-particle reduced density matrix --- p.46 / Chapter 4.5.2 --- Natural orbitals and their populations --- p.48 / Chapter 4.5.3 --- Momentum density distribution --- p.51 / Chapter 4.5.4 --- Two-particle density distributions --- p.53 / Chapter 4.6 --- Conclusions --- p.53 / Chapter 5 --- Summary and prospects --- p.54 / Chapter 5.1 --- Summary --- p.54 / Chapter 5.2 --- Prospects for further study --- p.55 / Chapter 5.2.1 --- Recent experimental advancements on realization of quantum gas --- p.55 / Chapter 5.2.2 --- Some recent work on FTG gas --- p.57 / Bibliography --- p.62 / Chapter A --- Explicit form of Bethe ansatz wave function for N = 2 fermions --- p.69 / Chapter B --- "Simplified form of Bethe ansatz wave function for N = 3, M=1 fermions" --- p.73 / Chapter C --- Explicit form of Single-particle reduced density matrix for free fermions --- p.79

De nombreux systèmes physiques peuvent être décrits par des modèles unidimensionnels (1D). C'est le cas de certains gaz d'atomes ultrafroids: dans les bonnes conditions leur dynamique a lieu suivant une seule dimension spatiale.<br />Je me suis intéressée à l'étude de quelques aspects des systèmes intégrables à 1D. D'abord je présente une étude de l'état fondamental d'un système de fermions 1D à 2 composants en interactions de contact répulsives. J'utilise l'ansatz de Bethe pour calculer le diagramme de phase du système homogène. Je prends ensuite en compte un piège harmonique et je montre que les atomes s'organisent en deux couches: une phase partiellement polarisée se trouve au centre du piège et une phase totalement polarisée aux bords.<br />Ensuite j'étudie des corrections dues aux effets de taille finie au gap du spectre d'excitations du modèle d'Hubbard 1D. J'obtiens deux termes correctifs aux résultats de la limite thermodynamique: un en loi de puissances inverses en la taille du système L, et un second exponentiel en L. Dans le régime de faible interaction ce deuxième terme peut être important.<br />Finalement j'étudie la réponse d'un système excité à la modulation temporelle de l'interaction entre atomes. Je considère le modèle de Lieb-Liniger et le modèle non-intégrable d'un gaz de fermions avec une impureté mobile. Je montre que le système non-intégrable est sensible à des excitations de fréquences de l'ordre de l'espacement moyen entre niveaux d'énergie, tandis que le système intégrable n'est excité que par des fréquences beaucoup plus grandes. Cet effet peut être utilisé comme test d'intégrabilité dans des systèmes mésoscopiques 1D et pourrait être observé expérimentalement.

Cette thèse est consacrée à l'étude de la théorie mathématique qui sous-tend la construction et la résolution d'une classe particulière de systèmes quantiques exactement solubles: son objectif est d'utiliser les superalgèbres de Lie comme un outil pour construire et résoudre des chaînes de spins intégrables.<br />Nous développons une approche générale et systématique permettant de construire et traiter simultanément une large classe de systèmes intégrables partageant la même super--symétrie, allant du cas bien connu où tous les sites portent la représentation fondamentale (comme par exemple dans le cas du modèle t-J) à des situations plus complexes d'intérêt physique comprennent chaînes de spins alternée, avec impuretés, etc...<br /><br />Les deux premiers chapitres sont consacrés à un examen des résultats connus concernant le Yangien de la superalgèbre de Lie gl(m|n), nécessaire pour introduire la version graduée de la méthode de diffusion inverse quantique. Nous appliquons notre approche dans le chapitre 3 aux chaînes fermées et dans le chapitre 4 aux chaînes ouvertes. Dans ce chapitre sont étudiés les homologues super--symétriques de l'algèbre de réflexion et du Yangien twisté, qui sont les structures algébriques permettant d'imposer des conditions aux bords qui préservent l'intégrabilité. Dans le dernier chapitre, la méthode dite de fusion est traitée en détail pour des chaînes de spins avec supersymétrie sl(1|2).<br /><br />La méthode de résolution que nous utilisons, tant dans le cas fermé que dans le cas ouvert, est la généralisation au cas supersymétrique de l'Ansatz de Bethe analytique, pour lequel les équations de Bethe paramétrant les nombres quantiques du système sont obtenus comme conditions d'analyticité pour les valeurs propres des Hamiltoniens.

Spin-1/2 chains demonstrate some of the striking effects of interactions and quantum fluctuations in one-dimensional systems. The XXZ model has been used to study the unusual properties of anisotropic spin chains in an external magnetic field. The zero temperature phase diagram for this model exhibits a critical or quasi-long-range-ordered phase which is a realization of a Luttinger liquid. While many static properties of spin-1/2 chains have been explained by combinations of analytical techniques such as bosonization and Bethe ansatz, the standard approach fails in the calculation of some time-dependent correlation functions. I present a study of the longitudinal dynamical structure factor for the XXZ model in the critical regime. I show that an approximation for the line shape of the dynamical structure factor in the limit of small momentum transfer can be obtained by going beyond the Luttinger model and treating irrelevant operators associated with band curvature effects. This approach is able to describe the width of the on-shell peak and the high-frequency tail at finite magnetic field. Integrability is shown to affect the low-energy effective model at zero field, with consequences for the line shape. The power-law singularities at the thresholds of the particle-hole continuum are investigated using an analogy with the X-ray edge problem. Using methods of Bethe ansatz and conformal field theory, I compute the exact exponents for the edge singularities of the dynamical structure factor. The same methods are used to study the long-time asymptotic behavior of the spin self-correlation function, which is shown to be dominated by a high-energy excitation.

In this thesis, we have studied the electronic and optical properties of solar energy m-terials. The studies are performed in the framework of density functional theory (DFT), GW, Bethe-Salpeter equation (BSE) approaches and Kinetic Monte Carlo (KMC). We present four sets of results. In the first part, we report our results on the band gap engineering issues for BiNbO4and NaTaO3, both of which are good photocatalysts. The band gap tuning is required for these materials in order to achieve the maximum solar to hydrogen conversion efficiency. The most common method for the band gap reduction is an introduction of foreign elements. The mono-doping in the system generates electrons or holes states near band edges, which reduce the efficiency of photocatalytic process. Co-doping with anion and cation or anion and anion can provide a clean band gap. We have shown that further band gap reduction can be achieved by double-hole mediated coupling between two anionic dopants. In the second part, the structure and optical properties of (CdSxSe1x)42nanoclusters have been studied. Within this study, the structures of the (CdS)42, (CdSe)42, Cd42Se32S10, Cd42Se22S20, and Cd42Se10S32 clusters have been determined using the simulated annealing method. Factors influencing the band gap value have been analyzed. We show that the gap is most significantly reduced when strongly under coordinated atoms are present on the surface of the nanoclusters. In addition, the band gap depends on the S concentration as well as on the distribution of the S and Se atoms in the clusters. We present the optical absorption spectra calculated with BSE and random phase approximation (RPA) methods based on the GW corrected quasiparticle energies. In the third part, we have employed the state-of-art computational methods to investigate the electronic structure and optical properties of TiO2high pressure polymorphs. GW and BSE methods have been used in these calculations. Our calculations suggest that the band gap of fluorite and pyrite phases have optimal values for the photocatalytic process of decomposing water in the visible light range. In the fourth part we have built a kinetic model of the first water monolayer growth on TiO2(110) using the kinetic Monte Carlo (KMC) method based on parameters describing water diffusion and dissociation obtained from first principle calculations. Our simulations reproduce the experimental trends and rationalize these observations in terms of a competition between different elementary processes. At high temperatures our simulation shows that the structure is well equilibrated, while at lower temperatures adsorbed water molecules are trapped in hydrogen-bonded chains around pairs of hydroxyl groups, causing the observed higher number of molecularly adsorbed species at lower temperature. / <p>QC 20140603</p>

Spin-1/2 chains demonstrate some of the striking effects of interactions and quantum fluctuations in one-dimensional systems. The XXZ model has been used to study the unusual properties of anisotropic spin chains in an external magnetic field. The zero temperature phase diagram for this model exhibits a critical or quasi-long-range-ordered phase which is a realization of a Luttinger liquid. While many static properties of spin-1/2 chains have been explained by combinations of analytical techniques such as bosonization and Bethe ansatz, the standard approach fails in the calculation of some time-dependent correlation functions. I present a study of the longitudinal dynamical structure factor for the XXZ model in the critical regime. I show that an approximation for the line shape of the dynamical structure factor in the limit of small momentum transfer can be obtained by going beyond the Luttinger model and treating irrelevant operators associated with band curvature effects. This approach is able to describe the width of the on-shell peak and the high-frequency tail at finite magnetic field. Integrability is shown to affect the low-energy effective model at zero field, with consequences for the line shape. The power-law singularities at the thresholds of the particle-hole continuum are investigated using an analogy with the X-ray edge problem. Using methods of Bethe ansatz and conformal field theory, I compute the exact exponents for the edge singularities of the dynamical structure factor. The same methods are used to study the long-time asymptotic behavior of the spin self-correlation function, which is shown to be dominated by a high-energy excitation.