Simulation of quantum dynamics for many-body systems is an open area of research. For interacting many-body quantum systems, the computer memory necessary to perform calculations has an astronomical value, so that approximated models are needed to reduce the required computational resources. A useful approximation that can often be made is that of quantum-classical dynamics, where the majority of the degrees are treated classically, while a few of them must be treated quantum mechanically. When energy is exchanged very quickly between the quantum subsystem and classical environment, the dynamics is nonadiabatic. Most theories for nonadiabatic dynamics are unsatisfactory, as they fail to properly describe the quantum backreaction of the subsystem on the environment. However, an approach based on the quantum-classical Liouville equation solves this problem. Even so, nonadiabatic dynamics is di cult to implement on a computer, and longer simulation times are often inaccessible due to statistical error. There is thus a need for improved algorithms for nonadiabatic dynamics. In this thesis, two algorithms that utilise the quantum-classical Liouville equation will be qualitatively and quantitatively compared. In addition, stochastic sampling schemes for nonadiabatic transitions will be studied, and a new sampling scheme is introduced [D. A. Uken et al., Phys. Rev. E. 88, 033301 (2013)] which proves to have a dramatic advantage over existing techniques, allowing far longer simulation times to be calculated reliably. / Thesis (Ph.D.)-University of KwaZulu-Natal, Pietermaritzburg, 2013.

The simulation of the dynamics of quantum systems is very di cult, due to the fact that, in general, it cannot be calculated exactly for interacting many-body systems. Brute force simulations of quantum dynamics are simply not feasible, and approximations need to be made. In many instances a quantum system can be approximated as a quantum-classical system, where only a subsystem of interest is treated quantum mechanically, and the rest is considered as a classical bath. When energy is free to be exchanged between the subsystem and its environment, the dynamics that occur is said to be nonadiabatic. This type of dynamics is challenging to calculate on a computer, as it can lead to large statistical errors at long times. Hence, there is a need for improved algorithms for nonadiabatic dynamics. In this thesis, a recently introduced nonadiabatic sampling scheme [A. Sergi and F. Petruccione, Phys. Rev. E 81, 032101 (2010)] is used to calculate the long-time dynamics of a model system comprising a quantum spin coupled to a bath of harmonic oscillators. Also, various technical aspects of the algorithm are investigated. / Thesis (M.Sc.)-University of KwaZulu-Natal, Pietermaritzburg, 2010.

This dissertation deals with theory and algorithms for computer simulations of classical and quantum systems in the canonical ensemble. First, the approach of Nos e-Hoover and its generalization, known as the Nos e- Hoover chain dynamics, are introduced. Such methods are used in classical molecular dynamics simulations to control the temperature of particle systems through a coupling to a few additional fictitious variables, mimicking an in nite thermal reservoir. In order to introduce the extension of the Nos e-Hoover method to quantum systems, the features of the Wigner representation of quantum mechanics are reviewed. Finally, a recent approach [A. Sergi and F. Petruccione, J. Phys. A 41 355304 (2008)], which extends the Nos e-Hoover and Nos e-Hoover chain equations in quantum phase space, is described. Such a method is applied to a single harmonic mode, and the conditions for quantum-to-classical transitions as a function of the thermodynamical temperature are studied by means of numerical simulations. It is shown that, in the case of strong coupling, the open system dynamics simulated by Nos e-Hoover chain equations leads to quantum-classical transition of the Wigner function of the harmonic mode. Agreement between the numerical and analytical results is also found. The algorithms and results illustrated are of interest to the numerical simulation of the quantum dissipative dynamics of more general systems. / Thesis (M.Sc.)-University of KwaZulu-Natal, Pietermaritzburg, 2011.

Standard quantum computation proceeds via the unitary evolution of physical qubits (two-level systems) that carry the information. A remarkably different model is one-way quantum computing where a quantum algorithm is implemented by a set of irreversible measurements on a large array of entangled qubits,, known as the cluster state. The order and sequence of these measurements allow for different algorithms to be implemented. With a large enough cluster state and a method in which to perform single-qubit measurements the desired computation can be realised. We propose a potential implementation of one-way quantum computing using qubits encoded in the orbital angular momentum degree of freedom of single photons. Photons are good carriers of quantum information because of their weak interaction with the environment and the orbital angular momentum of single photons offers access to an infinite-dimensional Hilbert space for encoding information. Spontaneous parametric down-conversion is combined with a series of optical elements to generate a four-photon orbital angular momentum entangled cluster state and single-qubit measurements are carried out by means of digital holography. The proposed set-up, which is based on an experiment that utilised polarised photons, can be used to realise Grover’s search algorithm which performs a search through an unstructured database of four elements. Our application is restricted to a two-dimensional subspace of a multi-dimensional system, but this research facilitates the use of orbital angular momentum qubits for quantum information processing and points towards the usage of photonic qudits (multi-level systems). We also review the application of Dirac notation to paraxial light beams on a classical and quantum level. This formalism is generally employed in quantum mechanics but the analogy with paraxial optics allows us to represent the classical states of light by means of Dirac kets. An analysis of the analogy between the classical and quantum states of light using this formalism, is presented. / Thesis (M.Sc.)-University of KwaZulu-Natal, Durban, 2011.

In this work, we investigate effects of strong correlation to quantum transport from atomic first principles. In order to accomplish this task, we use a well established state-of-the-art formalism of quantum transport where density functional theory (DFT) is carried out within the Keldysh non-equilibrium Green's functions (NEGF). To deal with certain strong correlation phenomenon, we integrated an local density approximation plus Hubbard U (LDA+U) exchange-correlation potential into the existing NEGF-DFT formalism. The LDA+U potential correctly accounts for the electronic structure of correlated material. We will present the theory and numerical implementation associated with the NEGF-DFT-(LDA+U) in detail. Extensive tests on the well known correlated material FeO crystal have been carried out and results compared with previous literature as well as to experimental data. / We then apply our NEGF-DFT-(LDA+U) technique to investigate transport physics of spin resolved tunnelling in Fe/MgO/Fe magnetic tunnel junctions (MTJ). We found that interfacial oxygen atoms are enough to localise the 3d electrons of infacial Fe atoms due to strong correlation. This surprising result substantially changes quantum transport properties of the MTJ, in particular it reduces magnetic resistance ratio by about 33%. This strongly correlated physics is absent if the conventional local spin density approximation (LSDA) is used in the NEGF-DFT analysis. Results of LSDA and LDA+ U exchange-correlation potential will be compared. Furthermore, through investigating contributions to scattering states by various atomic orbitals, we clearly identify the reason why LDA+U changes quantum transport in both quantitative and qualitative ways. Finally, we believe this strongly correlated physics should be general in other MTJs involving different oxides.

The purpose of this dissertation is to review the salient features of non-Hermitian quantum mechanics. An introduction to Hermitian quantum mechanics is included to make this review as accessible as possible. Attempts at formulating a consistent physical theory are introduced, before examining non-Hermitian theories' uses as convenient computational frameworks. Particular emphasis is placed on recent developments in open quantum systems that utilise non-Hermitian Hamiltonians. Chapter four introduces a logic that maps a non-Hermitian Hamiltonian onto a non-Hamiltonian algebra that has a Hermitian Hamiltonian. This was put forward by Sergi, who then goes on to show its application to a two level system. The time evolution is then derived in terms of the density matrix model. This system can then be used to analyse di erent types of decay such as coherence and population di erence. This serves to illustrate the usefulness of the approach. / Thesis (M.Sc.)-University of KwaZulu-Natal, Pietermaritzburg, 2013.

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