This thesis discusses the development and application of theoretical and computational methods to study three-body processes. The main focus is on the calculation of three-body resonances and bound states. This broadly includes the study of Efimov states and resonances, three-body shape resonances, three-body Feshbach resonances, three-body pre-dissociated states in systems with a conical intersection, and the calculation of three-body recombination rate coefficients. The method was applied to a number of systems. A chapter of the thesis is dedicated to the related study of deriving correlation diagrams for three-body states before and after a three-body collision. More specifically, the thesis discusses the calculation of the H+H+H three-body recombination rate coefficient using the developed method. Additionally, we discuss a conceptually simple and effective diabatization procedure for the calculation of pre-dissociated vibrational states for a system with a conical intersection. We apply the method to H_3, where the quantum molecular dynamics are notoriously difficult and where non-adiabatic couplings are important, and a correct description of the geometric phase associated with the diabatic representation is crucial for an accurate representation of these couplings. With our approach, we were also able to calculate Efimov-type resonances. The calculations of bound states and resonances were performed by formulating the problem in hyperspherical coordinates, and obtaining three-body eigenstates and eigen-energies by applying the hyperspherical adiabatic separation and the slow variable discretization. We employed the complex absorbing potential to calculate resonance energies and lifetimes, and introduce an uniquely defined diabatization procedure to treat X_3 molecules with a conical intersection. The proposed approach is general enough to be applied to problems in nuclear, atomic, molecular and astrophysics.

This study proposes novel optimization methodologies for the optimization of problems that reveal non-physical step discontinuities. More specifically, it is proposed to use gradient-only techniques that do not use any zeroth order information at all for step discontinuous problems. A step discontinuous problem of note is the shape optimization problem in the presence of remeshing strategies, since changes in mesh topologies may - and normally do - introduce non-physical step discontinuities. These discontinuities may in turn manifest themselves as non-physical local minima in which optimization algorithms may become trapped. Conventional optimization approaches for step discontinuous problems include evolutionary strategies, and design of experiment (DoE) techniques. These conventional approaches typically rely on the exclusive use of zeroth order information to overcome the discontinuities, but are characterized by two important shortcomings: Firstly, the computational demands of zero order methods may be very high, since many function values are in general required. Secondly, the use of zero order information only does not necessarily guarantee that the algorithms will not terminate in highly unfit local minima. In contrast, the methodologies proposed herein use only first order information, rather than only zeroth order information. The motivation for this approach is that associated gradient information in the presence of remeshing remains accurately and uniquely computable, notwithstanding the presence of discontinuities. From a computational effort point of view, a gradient-only approach is of course comparable to conventional gradient based techniques. In addition, the step discontinuities do not manifest themselves as local minima. / Thesis (PhD)--University of Pretoria, 2010. / Mechanical and Aeronautical Engineering / unrestricted