O caso finito de teorias topológicas de 1-gauge, quando nenhuma simetria global está presente, é bastante bem compreendido e classificado. Nos últimos anos, as tentativas de generalizar as teorias de 1-gauge através das chamadas teorias de 2-gauge abriram a porta para novos modelos interessantes e novas fases topológicas, as quais não são descritas pelos esquemas de classificação anteriores. Nesta tese, vamos além da construção de 2-gauge, e consideramos uma classe de modelos que vivem em maiores dimensões. Esses modelos estão inseridos em uma estrutura de complexos de cadeia de grupos abelianos, forçando a generalizar o conceito usual de configurações de gauge. A vantagem de tal abordagem é que, a ordem topológica fica manifestamente explcita. Isto é feito em ter- mos de uma cohomologia com coeficientes em um complexo de cadeia finita. Além disso, mostramos que a degenerescência do estado fundamental suporta um conjunto conve- niente de números quânticos que indexam os estados e que, além, foram completamente caracterizados. Consequentemente, nós também mostramos que muitos dos exemplos abelianos de teorias de 1 -gauge 2-gauge são recuperados como casos especiais desta construção. / The finite case of 1-gauge topological theories, when no global symmetries are present, is fairly well understood and classified. In recent years, attempts to generalize the latter situation through the so called 2-gauge theories have opened the door to interesting new models and new topological phases, not described by the previous schemes of classifica- tion. In this paper we go even beyond the 2-gauge construction by considering a class of models that live in arbitrary higher dimensions. These models are embedded in a structure of chain complexes of abelian groups, forcing to generalize the usual notion of gauge configurations. The advantage of such an approach is that, the topological order is explicitly manifest when the ground state space of these models is described. This is done in terms of a cohomology with coefficients in a finite chain complex. Furthermore, we show that the ground state degeneracy underpins a convenient set of quantum num- bers that label the states and that have been completely characterized. We also show that abelian examples of 1-gauge 2-gauge theories are recovered as special cases of this construction.

First-principles calculations such as density functional theory (DFT) employ numerical approaches to solve the Schrodinger equation of a system. Standard functionals employed to determine the cohesive system energy, specifically the local density and generalized gradient approximations (LDA and GGA), underestimate the correlation of 5f electrons to their ions in AO₂ systems (A=U/Pu/Np). The standard correction, the "Hubbard +U," causes the multidimensional energy surface to develop a large number of local minima which do not correspond to the ground state (global minimum). Because all useful energy values derived from DFT calculations depend on small differences between relatively large cohesive energies, comparing systems wherein one or more of the samples are not in the ground state has the potential to introduce large errors. This work presents an analysis of the fundamental issues of metastable states in both pure and binary AO₂ systems, investigates novel methods of handling them, and describes why current literature approaches which appear to work well for the pure compounds are not well-suited for systems containing multiple actinide species.

This thesis presents the benchmarking and development of a method to study ground state properties of hydrogen clusters using molecular dynamics. Benchmark studies are performed on our Path Integral Molecular Dynamics code using the Langevin equation for finite temperature studies and our Langevin equation Path Integral Ground State code to study systems in the zero-temperature limit when all particles occupy their nuclear ground state. A simulation is run on the first 'real' system using this method, a parahydrogen molecule interacting with a fixed water molecule using a trivial unity trial wavefunction. We further develop a systematic method of optimizing the necessary parameters required for our ground state simulations and introduce more complex trial wavefunctions to study parahydrogen clusters and their isotopologues orthodeuterium and paratritium. The effect of energy convergence with parameters is observed using the trivial unity trial wavefunction, a Jastrow-type wavefunction that represents a liquid-like system, and a normal mode wavefunction that represents a solid-like system. Using a unity wavefunction gives slower energy convergence and is inefficient compared to the other two. Using the Lindemann criterion, the normal mode wavefunction acting on floppy systems introduces an ergodicity problem in our simulation, while the Jastrow does not. However, even for the most solid-like clusters, the Jastrow and the normal mode wavefunctions are equally efficient, therefore we choose the Jastrow trial wavefunction to look at properties of a range of cluster sizes. The energetic and structural properties obtained for parahydrogen and orthodeuterium clusters are consistent with previous studies, but to our knowledge, we may be the first to predict these properties for neutral paratritium clusters. The results of our ground state simulations of parahydrogen clusters, namely the distribution of pair distances, are used to calculate Raman vibrational shifts and compare to experiment. We investigate the accuracy of four interaction potentials over a range of cluster sizes and determine that, for the most part, the ab initio derived interaction potentials predict shifts more accurately than the empirically based potentials for cluster sizes smaller than the first solvation shell and the trend is reversed as the cluster size increases. This work can serve as a guide to simulate any system in the nuclear ground state using any trial wavefunction, in addition to providing several applications in using this ground state method.

No description available.

Matter exists in many different phases, for example in solid state or in liquid phase. There are also phases in which the ordering of atoms is the same, but which differ in some other respect, for example ferromagnetic and paramagnetic states. According to Landau's symmetry breaking theory every phase transition is connected to a symmetry breaking process. A solid material has discrete translational symmetry, while liquid phase has continuous translational symmetry. But it has turned out that there also exist phase transitions that can occur without a symmetry breaking. This phenomenon is called topological order. In this thesis we consider one example of a theoretical model constructed on a two dimensional lattice in which one obtains topological order.

O caso finito de teorias topológicas de 1-gauge, quando nenhuma simetria global está presente, é bastante bem compreendido e classificado. Nos últimos anos, as tentativas de generalizar as teorias de 1-gauge através das chamadas teorias de 2-gauge abriram a porta para novos modelos interessantes e novas fases topológicas, as quais não são descritas pelos esquemas de classificação anteriores. Nesta tese, vamos além da construção de 2-gauge, e consideramos uma classe de modelos que vivem em maiores dimensões. Esses modelos estão inseridos em uma estrutura de complexos de cadeia de grupos abelianos, forçando a generalizar o conceito usual de configurações de gauge. A vantagem de tal abordagem é que, a ordem topológica fica manifestamente explcita. Isto é feito em ter- mos de uma cohomologia com coeficientes em um complexo de cadeia finita. Além disso, mostramos que a degenerescência do estado fundamental suporta um conjunto conve- niente de números quânticos que indexam os estados e que, além, foram completamente caracterizados. Consequentemente, nós também mostramos que muitos dos exemplos abelianos de teorias de 1 -gauge 2-gauge são recuperados como casos especiais desta construção. / The finite case of 1-gauge topological theories, when no global symmetries are present, is fairly well understood and classified. In recent years, attempts to generalize the latter situation through the so called 2-gauge theories have opened the door to interesting new models and new topological phases, not described by the previous schemes of classifica- tion. In this paper we go even beyond the 2-gauge construction by considering a class of models that live in arbitrary higher dimensions. These models are embedded in a structure of chain complexes of abelian groups, forcing to generalize the usual notion of gauge configurations. The advantage of such an approach is that, the topological order is explicitly manifest when the ground state space of these models is described. This is done in terms of a cohomology with coefficients in a finite chain complex. Furthermore, we show that the ground state degeneracy underpins a convenient set of quantum num- bers that label the states and that have been completely characterized. We also show that abelian examples of 1-gauge 2-gauge theories are recovered as special cases of this construction.

No description available.

No description available.

The existence of highest proton numbers at which the nuclear landscape cease to ex- ist, the end of the periodic table of elements and the limits of the existence of the nu- clei are some of the difficult questions to answer. To explore those questions, we in- vestigated hyperheavy nuclei (Z ≥ 126) using covariant density functional theory. We demonstrate the existence of three regions of spherical hyperheavy nuclei centered around (Z ∼ 138, N ∼ 230), (Z ∼ 156, N ∼ 310) and (Z ∼ 174, N ∼ 410). Also, we explored other properties of hyperheavy nuclei such as octupole deformation, alpha decay half lives, chemical potential, etc.

No description available.