Analytical and numerical study of polarons

The aim of this thesis is to introduce the polaron concept and to perform a DFT numerical calculation of a small polaron in the rutile phase of TiO2. In the first chapters, we present an analytical study of small and large polarons, based on the Holstein and Fröhlich Hamiltonians. The necessary mathematical formalism and physics fundamentals are briefly reviewed in the first chapter. In the second part of the thesis, Density Functional Theory (DFT) is introduced together with the DFT+U correction and its implementation in the Vienna Ab-Initio Simulation Package (VASP). The calculation of a small polaron in rutile is then described and discussed at a qualitative level. The polaronic solution is compared with the one of a delocalized electron. The calculation showed how the polaron creates a new energy level 0.70 eV below the conduction band. The energy level is visible both in the band structure diagram and in the density of states diagram. The electron is localized on a titanium atom, distorting the surrounding lattice. In particular, the four oxygen atoms closer to the titanium atom are displaced by 0.085 Å outwards, whereas the two further oxygen atoms by 0.023 Å. The results are compatible, at a qualitative level, with the literature. Further developments of this work may try to improve the precision of the results and to quantitatively compare them with the literature.

numerical problems in the calculation of electric field and charge density profiles for mass impregnated non-draining hvdc cables subjected to fast polarity reversals

The goal of this simulation thesis is to present a tool for studying and eliminating various numerical problems observed while analyzing the behavior of the MIND cable during fast voltage polarity reversal. The tool is built on the MATLAB environment, where several simulations were run to achieve oscillation-free results. This thesis will add to earlier research on HVDC cables subjected to polarity reversals. Initially, the code does numerical simulations to analyze the electric field and charge density behavior of a MIND cable for certain scenarios such as before, during, and after polarity reversal. However, the primary goal is to reduce numerical oscillations from the charge density profile. The generated code is notable for its usage of the Arithmetic Mean Approach and the Non-Uniform Field Approach for filtering and minimizing oscillations even under time and temperature variations.

Calculation of the eigenfunctions of the two-group neutron diffusion equation and application to modal decomposition of BWR instabilities

In this thesis, numerical methods aiming at determining the eigenfunctions, their adjoint and the corresponding eigenvalues of the two-group neutron diffusion equations representing any heterogeneous system are investigated. First, the classical power iteration method is modified so that the calculation of modes higher than the fundamental mode is possible. Thereafter, the Explicitly-Restarted Arnoldi method, belonging to the class of Krylov subspace methods, is touched upon. Although the modified power iteration method is a computationally-expensive algorithm, its main advantage is its robustness, i.e. the method always converges to the desired eigenfunctions without any need from the user to set up any parameter in the algorithm. On the other hand, the Arnoldi method, which requires some parameters to be defined by the user, is a very efficient method for calculating eigenfunctions of large sparse system of equations with a minimum computational effort. These methods are thereafter used for off-line analysis of the stability of Boiling Water Reactors. Since several oscillation modes are usually excited (global and regional oscillations) when unstable conditions are encountered, the characterization of the stability of the reactor using for instance the Decay Ratio as a stability indicator might be difficult if the contribution from each of the modes are not separated from each other. Such a modal decomposition is applied to a stability test performed at the Swedish Ringhals-1 unit in September 2002, after the use of the Arnoldi method for pre-calculating the different eigenmodes of the neutron flux throughout the reactor. The modal decomposition clearly demonstrates the excitation of both the global and regional oscillations. Furthermore, such oscillations are found to be intermittent with a time-varying phase shift between the first and second azimuthal modes.

Weighted geometric mean of large-scale matrices: numerical analysis and algorithms

Computing the weighted geometric mean of large sparse matrices is an operation that tends to become rapidly intractable, when the size of the matrices involved grows. However, if we are not interested in the computation of the matrix function itself, but just in that of its product times a vector, the problem turns simpler and there is a chance to solve it even when the matrix mean would actually be impossible to compute. Our interest is motivated by the fact that this calculation has some practical applications, related to the preconditioning of some operators arising in domain decomposition of elliptic problems. In this thesis, we explore how such a computation can be efficiently performed. First, we exploit the properties of the weighted geometric mean and find several equivalent ways to express it through real powers of a matrix. Hence, we focus our attention on matrix powers and examine how well-known techniques can be adapted to the solution of the problem at hand. In particular, we consider two broad families of approaches for the computation of f(A) v, namely quadrature formulae and Krylov subspace methods, and generalize them to the pencil case f(A\B) v. Finally, we provide an extensive experimental evaluation of the proposed algorithms and also try to assess how convergence speed and execution time are influenced by some characteristics of the input matrices. Our results suggest that a few elements have some bearing on the performance and that, although there is no best choice in general, knowing the conditioning and the sparsity of the arguments beforehand can considerably help in choosing the best strategy to tackle the problem.

A next-to-leading order calculation of the impact of primordial magnetic fields into cosmological observables

In this thesis, we perform a next-to-leading order calculation of the impact of primordial magnetic fields (PMF) into the evolution of scalar cosmological perturbations and the cosmic microwave background (CMB) anisotropy. Magnetic fields are everywhere in the Universe at all scales probed so far, but their origin is still under debate. The current standard picture is that they originate from the amplification of initial seed fields, which could have been generated as PMFs in the early Universe. The most robust way to test their presence and constrain their features is to study how they impact on key cosmological observables, in particular the CMB anisotropies. The standard way to model a PMF is to consider its contribution (quadratic in the magnetic field) at the same footing of first order perturbations, under the assumptions of ideal magneto-hydrodynamics and compensated initial conditions. In the perspectives of ever increasing precision of CMB anisotropies measurements and of possible uncounted non-linear effects, in this thesis we study effects which go beyond the standard assumptions. We study the impact of PMFs on cosmological perturbations and CMB anisotropies with adiabatic initial conditions, the effect of Alfvén waves on the speed of sound of perturbations and possible non-linear behavior of baryon overdensity for PMFs with a blue spectral index, by modifying and improving the publicly available Einstein-Boltzmann code SONG, which has been written in order to take into account all second-order contributions in cosmological perturbation theory. One of the objectives of this thesis is to set the basis to verify by an independent fully numerical analysis the possibility to affect recombination and the Hubble constant.