Thesis (M.Sc.)--Memorial University of Newfoundland, 2002. / Restricted until May 2003. Bibliography: leaves 88-91.

Thesis (Ph.D.)--York University, 2009. Graduate Programme in Earth and Space Science. / Typescript. Includes bibliographical references (leaves 152-160). Also available on the Internet. MODE OF ACCESS via web browser by entering the following URL: http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&res_dat=xri:pqdiss&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&rft_dat=xri:pqdiss:NR51664

Thesis (Ph.D.) - University of Queensland, 2006. / Includes bibliography.

Thesis (Ph. D.)--University of Hong Kong, 2005. / Title proper from title frame. Also available in printed format.

Thesis (Ph. D. in Physics)--Vanderbilt University, Aug. 2007. / Title from title screen. Includes bibliographical references.

Thesis (M.Sc. (Chemistry)) - Rhodes University, 2007.

e van der Waals (vdW) interactions, or dispersion forces, are crucial in many chem- ical, physical and biological processes and received much attention from developers of density functional theory (DFT) methods. e most popular non-empirical DFT method for treating vdW interactions is the vdW density functional by Dion et al. (vdW-DF). Despite its success, vdW-DF is not accurate enough for many chemical applications. Here, we investigate two possible ways how to improve its accuracy. First, we reoptimize the only weakly speci ed parameter of vdW-DF for several semi-local functionals. On the S benchmark database set, we nd that revPBE is the best performer, decreasing the error from . % to . %. Second, a system-speci c but very accurate (∼ . kcal/mol) DFT correction scheme is proposed for precise calcula- tions of adsorbent−adsorbate interactions by combining vdW-DF and the empirical DFT/CC correction scheme. e new approach is applied to small molecules (CH , CO , H , H O, N ) interacting with a quartz surface and a lamella of UTL zeolite. e very high accuracy of the new scheme and its relatively easy use and numerical stability compared to the earlier DFT/CC scheme o er a straightforward solution for obtaining reliable predictions of adsorption energies.

In this dissertation, covariant density functional theory has been applied to a variety of nuclear phenomena in the ground and excited states of rotating and non-rotating nuclei. It has been applied for the interpretation of excited superdeformed bands in 154Dy using the effective alignmentmethods. The properties of the predicted hyperdeformed nuclei at high spin in the Z = 40−58 region were investigated and the spins at which such configuration become yrast were defined. The moments of inertia, the role of single-particle energies and necking degree of freedom have also been studied. It also predicted that 107Cd is the best nucleus for its observation. The impact of time-odd mean fields (nuclear magnetism NM) in both non-rotating and rotating frame works, on physical observables has been studied. It is shown that nuclear magnetism always provide additional binding to the binding energies of odd-mass nuclei. Time-odd mean fields affect odd-even mass differences. However, the modifications of the strength of pairing correlations required to compensate for their effects are modest. In contrast, time-odd mean fields have a profound effect on the properties of odd-proton nuclei in the vicinity of the proton drip line. Their presence can modify the half-lives of proton emitters and considerably affect the possibilities of their experimental observation. They also have a profound effect on the dynamic and kinematic moments of inertia, particle number, configuration, and rotational frequency dependencies of their impact on the moments of inertia. The effect of NM on the binding energy and moments of inertia weakly depend on the choice of the RMF parametrization. Fission barriers are studied systematically with the allowence for triaxial deformations, in the actinide and superheavy regions. It is shown that covariant density functional theory is able to describe fission barriers, in actinides, on a level of accuracy comparable with nonrelativistic calculations. Triaxiality in the region of the first saddle plays a crucial role in achieving that. However, in the Z = 112 - 120 superheavy nuclei, the inner fission barriers are not affected by triaxiality. General trends of the evolution of inner fission heights are discussed.

Functional data analysis (FDA) refers to a broad collection of statistical and machine learning methods that deal with the data in the form of random functions. In general, functional data are assumed to lie in a constrained functional space, e.g., images, and smooth curves, rather than the conventional Euclidean space, e.g., scalar vectors. The explosion of massive data and high-performance computational resources brings exciting opportunities as well as new challenges to this field. On one hand, the rich information from modern functional data enables an investigation into the underlying data patterns at an unprecedented scale and resolution. On the other hand, the inherent complex structures and huge data sizes of modern functional data pose additional practical challenges to model building, model training, and model interpretation under various circumstances. This dissertation discusses recent advances in machine learning for analyzing complex structured functional data. Chapter 1 begins with a general introduction to examples of modern functional data and related data analysis challenges. Chapter 2 introduces a novel machine learning framework, artificial perceptual learning (APL), to tackle the problem of weakly supervised learning in functional remote sensing data. Chapter 3 develops a flexible function-on-scalar regression framework, Wasserstein distributional learning (WDL), to address the challenge of modeling density functional outputs. Chapter 4 concludes the dissertation and discusses future directions.

published_or_final_version / Physics / Doctoral / Doctor of Philosophy