In non-relativistic quantum mechanics, stationary states of molecules and atoms are described by eigenvectors of the Hamiltonian operator. For one-electron systems, such as the hydrogen atom, the solution of the eigenvalue problem (Schro ̈dinger’s equation) is straightforward, and the results show excellent agreement with experiment. Despite this success, the multi electron problem corresponding to virtually every system of interest in chemistry has resisted attempts at exact solution. Perhaps the most popular method for obtaining approximate, yet very accurate results for the ground states of molecules is the coupled cluster approximation. Coupled cluster methods move beyond the simple, average field Hartree-Fock approximation by including the effects of excited configurations generated in a size consistent manner. In this paper, the coupled cluster approximation is developed from first principles. Diagrammatic methods are introduced which permit the rapid calculation of matrix elements appearing in the coupled cluster equations, along with a systematic approach for unambiguously determining all necessary diagrams. A simple error bound is obtained for the ground state energy by considering the coupled cluster equations as entries in the first column of a matrix whose eigenvalues are the exact eigenvalues of the Hamiltonian. In addition, a strategy is considered for treating the error in the ground state energy perturbatively.

We study ground states in the nonlinear Schrödinger equation (NLS) with an isotropic harmonic potential, in energy-critical and energy-supercritical cases. In both cases, we prove existence of a family of ground states parametrized by their amplitude, together with the corresponding values of the spectral parameter. Moreover, we derive asymptotic behavior of the spectral parameter when the amplitude of ground states tends to infinity. We show that in the energy-supercritical case the family of ground states converges to a limiting singular solution and the spectral parameter converges to a nonzero limit, where the convergence is oscillatory for smaller dimensions, and monotone for larger dimensions. In the energy-critical case, we show that the spectral parameter converges to zero, with a specific leading-order term behavior depending on the spatial dimension. Furthermore, we study the Morse index of the ground states in the energy-supercritical case. We show that in the case of monotone behavior of the spectral parameter, that is for large values of the dimension, the Morse index of the ground state is finite and independent of its amplitude. Moreover, we show that it asymptotically equals to the Morse index of the limiting singular solution. This result suggests how to estimate the Morse index of the ground state numerically. / Dissertation / Doctor of Philosophy (PhD)

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There are significant differences between experiment and theoretical calculations of the electronic structure of GaSb/GaAs self-assembled quantum dots. Using a multi-band effective mass approximation it is shown that the influence of size and geometry of quantum dots has little or no effect in determining the hydrostatic strain. Furthermore, the valenceband ground state energies of the quantum dots studied are surprisingly consistent. This apparent paradox attributed to the influence of biaxial strain in shaping the heavy-hole and light-hole potentials. Consequently, it is shown that a simple, hydrostatically derived potential is insufficient to accurately describe the electronic structure of such quantum dots. In addition, using the latest experimental results measuring the conductionband offset, it has been shown that much better experimental contact may be achieved for the magnitude of the transition energies derived compared to theoretically derived transition energies. The transition energies of Si/Ge self-assembled quantum dots has also been calculated. In particular, a range of quantum dot structures have been proposed that are predicted to have an optical response in the 3-5 micron range.

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In this thesis we demonstrate the power of the Gross-Pitaevskii and the time-dependent Ginzburg-Landau equations by numerically solving them for various fundamental problems related to superfluidity and superconductivity. We start by studying the motion of a massive object through a quantum fluid modelled by the Gross-Pitaevskii equation. Below a critical velocity, the object does not exchange momentum or energy with the fluid. This is a manifestation of its superfluid nature. We discuss the effect of applying a constant force to the object and show that for small forces a vortex ring is created to which the object becomes attached. For a larger force the object detaches from the vortex ring and we observe periodic shedding of rings. All energy transfered to the system is contained within the vortex rings and the drag force on the object is due to the recoil of the vortex emission. If we exceed the speed of sound, there is an additional contribution to the drag from sound emission. To make a link to superconductivity, we then discuss vortex states in a rotating system. In the ground state, regular arrays of vortices are observed which, for systems containing many vortices, mimic solid-body rotation. In the second part of the thesis, we initially review solutions to the Ginzburg-Landau equations in an applied magnetic field. For superconducting disks we observe vortex arrays similar to those in rotating superfluids. Finally, we study an electrical current flow along a superconducting wire subject to an external magnetic field. We observe the motion of flux lines, and hence dissipation, due to the Lorentz force. We measure the V – I curve which is analogous to the drag force in a superfluid. With the introduction of impurities, flux lines become pinned which gives rise to an increased critical current.

Physics / M. Sc. (Physics)