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The main theme of this thesis is studying classes of structures with respect to various measurements of complexity. We will briefly discuss the notion of computable dimension, while the breadth of the paper will focus on calculating the Turing ordinal and the back-and-forth ordinal of various classes, along with an exploration of how these two ordinals are related in general. Computable structure theorists study which computable dimensions can be realized by structures from a given class. Using a structural characterization of the computably categorical equivalence structures due to Calvert, Cenzer, Harizanov and Morozov, we prove that the only possible computable dimension of an equivalence structure is 1 or ω. In 1994, Jockusch and Soare introduced the notion of the Turing ordinal of a class of structures. It was unknown whether every computable ordinal was the Turing ordinal of some class. Following the work of Ash, Jocksuch and Knight, we show that the answer is yes, but, as one might expect, the axiomatizations of these classes are complex. In 2009, Montalban defined the back-and-forth ordinal of a class using the back-and-forth relations. Montalban, following a result of Knight, showed that if the back-and-forth ordinal is n+1, then the Turing ordinal is at least n. We will prove a theorem stated by Knight that extends the previous result to all computable ordinals and show that if the back-and-forth ordinal is α (infinite) then the Turing ordinal is at least α. It is conjectured at present that if a class of structures is relatively nice then the Turing ordinal and the back-and-forth ordinal of the class differ by at most 1. We will present many examples of classes having axiomatizations of varying complexities that support this conjecture; however, we will show that this result does not hold for arbitrary Borel classes. In particular, we will prove that there is a Borel class with infinite Turing ordinal but finite back-and-forth ordinal and show that, for each positive integer d, there exists a Borel class of structures such that the Turing ordinal and the back-and-forth ordinal of the class are both finite and differ by at least d.

The main theme of this thesis is studying classes of structures with respect to various measurements of complexity. We will briefly discuss the notion of computable dimension, while the breadth of the paper will focus on calculating the Turing ordinal and the back-and-forth ordinal of various classes, along with an exploration of how these two ordinals are related in general. Computable structure theorists study which computable dimensions can be realized by structures from a given class. Using a structural characterization of the computably categorical equivalence structures due to Calvert, Cenzer, Harizanov and Morozov, we prove that the only possible computable dimension of an equivalence structure is 1 or ω. In 1994, Jockusch and Soare introduced the notion of the Turing ordinal of a class of structures. It was unknown whether every computable ordinal was the Turing ordinal of some class. Following the work of Ash, Jocksuch and Knight, we show that the answer is yes, but, as one might expect, the axiomatizations of these classes are complex. In 2009, Montalban defined the back-and-forth ordinal of a class using the back-and-forth relations. Montalban, following a result of Knight, showed that if the back-and-forth ordinal is n+1, then the Turing ordinal is at least n. We will prove a theorem stated by Knight that extends the previous result to all computable ordinals and show that if the back-and-forth ordinal is α (infinite) then the Turing ordinal is at least α. It is conjectured at present that if a class of structures is relatively nice then the Turing ordinal and the back-and-forth ordinal of the class differ by at most 1. We will present many examples of classes having axiomatizations of varying complexities that support this conjecture; however, we will show that this result does not hold for arbitrary Borel classes. In particular, we will prove that there is a Borel class with infinite Turing ordinal but finite back-and-forth ordinal and show that, for each positive integer d, there exists a Borel class of structures such that the Turing ordinal and the back-and-forth ordinal of the class are both finite and differ by at least d.

Over the years electronic structure theory has proven to be a powerful method with which one can probe the behaviour of materials, making it possible to describe and predict material properties. The numerical tools needed for these methods are always in need of development, since the desire to calculate more complex materials pushes this field forward. This thesis contains work on both this implementational and developmental aspects. It begins by reviewing density functional theory and dynamical mean field theory, with the aim of merging these two methods. We point out theoretical and technical issues that may occur while doing this. One issue is the Padé approximant, which is used for analytical continuation. We assess the approximant and point out difficulties that can occur, and propose and evaluate methods for their solution. The virial theorem is assessed within the framework of density functional theory merged with many-body methods. We find that the virial theorem is extended from its usual form, and confirm this by performing practical calculations. The unified theory of crystal structure for transition metals has been established a long time ago using early electronic structure calculations. Here we implement the first- principles exact muffin-tin orbitals method to investigate the structural properties of the 6d transition metals. The goal of our study is to verify the existing theory for the mostly unknown 6d series and the performance of the current state-of-the art in the case of heavy d metals. It is found that these elements behave similarly to their lighter counterparts, except for a few deviations. In these cases we argue that it is relativistic effects that cause this anomalous behaviour. Palladium is then studied, taking many-body effects into account. We find that we can reproduce experimental photoemission spectra by these methods, as well as the Fermi surface. The thesis ends with an investigation of the stacking fault energies of the strongly correlated metal cerium. In addition to providing the first ab-initio stacking fault data for the two cubic phases of Ce, we discuss how these results could have an impact on the interpretation of the phase diagram of cerium / <p>QC 20150522</p>

This thesis is concerned with the development of a Projector Quantum Monte Carlo method for non-linear wavefunction ansatzes and its application to strongly correlated materials. This new approach is partially inspired by a prior application of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method to the three-band (p-d) Hubbard model. Through repeated stochastic application of a projector FCIQMC projects out a stochastic description of the Full Configuration Interaction (FCI) ground state wavefunction, a linear combination of Slater determinants spanning the full Hilbert space. The study of the p-d Hubbard model demonstrates that the nature of this FCI expansion is profoundly affected by the choice of single-particle basis. In a counterintuitive manner, the effectiveness of a one-particle basis to produce a sparse, compact and rapidly converging FCI expansion is not necessarily paralleled by its ability to describe the physics of the system within a single determinant. The results suggest that with an appropriate basis, single-reference quantum chemical approaches may be able to describe many-body wavefunctions of strongly correlated materials. Furthermore, this thesis presents a reformulation of the projected imaginary time evolution of FCIQMC as a Lagrangian minimisation. This naturally allows for the optimisation of polynomial complex wavefunction ansatzes with a polynomial rather than exponential scaling with system size. The proposed approach blurs the line between traditional Variational and Projector Quantum Monte Carlo approaches whilst involving developments from the field of deep-learning neural networks which can be expressed as a modification of the projector. The ability of the developed approach to sample and optimise arbitrary non-linear wavefunctions is demonstrated with several classes of Tensor Network States all of which involve controlled approximations but still retain systematic improvability towards exactness. Thus, by applying the method to strongly-correlated Hubbard models, as well as ab-initio systems, including a fully periodic ab-initio graphene sheet, many-body wavefunctions and their one- and two-body static properties are obtained. The proposed approach can handle and simultaneously optimise large numbers of variational parameters, greatly exceeding those of alternative Variational Monte Carlo approaches.

Orientador: Fernando de Azevedo Silva / Banca: Fernando de Azevedo Silva / Banca: Alvaro Manoel de Souza Soares / Banca: Anselmo Monteiro Ilkiu / Resumo: O objetivo deste trabalho é desenvolver uma ferramenta computacional para a automatização de cálculo para o projeto estrutural de pórticos rolantes. Através de memorial de cálculo analítico, e de um modelo de pórtico rolante, pode ser rapidamente verificado quando ao limite do escoamento do material, suas propriedades geométricas e suas resistências mecânicas, orientando o usuário para a escolha do dimensional da estrutura. Optou-se pelo programa comercial Microsoft Excel, utilizando suas ferramentas e formulações internas, devido a sua facilidade de utilização, permitindo que várias alternativas sejam analisadas para escolha da que melhor atenda aos requisitos de projeto. Para facilitar o uso, as planilhas do Excel forma agrupadas em módulos, visando com isso desenvolver as atividades de informações de dados de forma simples, objetiva e integradas, a fim de se obter uma interface amigável e uma análise estrutural confiável. Para a validação desta ferramenta proposta de cálculo analítico foi utilizado o programa comercial de elementos finitos ANSYS, através da análise de alguns exemplos de pórticos rolantes / Abstract: The objective of this work is to develop a computational tool to automate the calculation of the structural design of gantry cranes. Through Memorial analytical calculation, and a model gantry crane, can be fast verification against yield of material, its geometric properties and mechanical strength, guiding the user to choose the dimensional. We choose the commercial program Microsoft Excel using its tools and internal formulations due to its ease of use, allowing multiple alternatives are analyzed to choose the one that best meets the design requirements. For ease of use, so Excel spreadsheets grouped into modules, thus aiming to develop the activities of data information in a simple, objective and integrated in order to achieve a friendly interface and reliable structural analysis. For the validation of this proposed tool for analytical calculation we used the commercial finite element program ANSYS, by analyzing some examples of gantry cranes / Mestre

Let X be a unary relation on the domain of (ω,<). The degree spectrum of X on (ω,<) is the set of Turing degrees of the image of X in all computable presentations of (ω,<). Many results are known about the types of degree spectra that are possible for relations forming infinite and coinfinite c.e. sets, high c.e. sets and non-high c.e. sets on the standard copy. We show that if the degree spectrum of X contains the computable degree then its degree spectrum is precisely the set of Δ_2 degrees. The structure ζ can be viewed as a copy of ω* followed by a copy of ω and, for this reason, the degree spectrum of X on ζ can be largely understood from the work on ω. A helpful correspondence between the degree spectra on ω and ζ is presented and the known results for degree spectra on the former structure are extended to analogous results for the latter.

Let X be a unary relation on the domain of (ω,<). The degree spectrum of X on (ω,<) is the set of Turing degrees of the image of X in all computable presentations of (ω,<). Many results are known about the types of degree spectra that are possible for relations forming infinite and coinfinite c.e. sets, high c.e. sets and non-high c.e. sets on the standard copy. We show that if the degree spectrum of X contains the computable degree then its degree spectrum is precisely the set of Δ_2 degrees. The structure ζ can be viewed as a copy of ω* followed by a copy of ω and, for this reason, the degree spectrum of X on ζ can be largely understood from the work on ω. A helpful correspondence between the degree spectra on ω and ζ is presented and the known results for degree spectra on the former structure are extended to analogous results for the latter.

We use an information asymmetry index , which is based on measures of adverse selection developed by market microstructure literature rather than on ex-ante firm characteristics, to measure the level of information asymmetry . Then we want to test how the information asymmetry, the sole and principal determinant of the pecking order theory, basically affects capital structure decision. During the period 1995-2005, We find that information asymmetry does affect firm¡¦s debt issuance positively and significantly, especially when firms¡¦ size are large and when firm¡¦s financing needs are high. Furthermore, we find there are some other determinants have important influence on firms¡¦ financing decision. This result can explain why the literatures are always only partially successful in interpreting firms¡¦ financing decisions. It also suggests that if we test models under basic assumptions, we can find some support in any theory.