Systematic construction of efficient six-stage fifth-order explicit Runge-Kutta embedded pairs without standard simplifying assumptions

This thesis examines methodologies and software to construct explicit Runge-Kutta (ERK) pairs for solving initial value problems (IVPs) by constructing efficient six-stage fifth-order ERK pairs without standard simplifying assumptions. The problem of whether efficient higher-order ERK pairs can be constructed algebraically without the standard simplifying assumptions dates back to at least the 1960s, with Cassity's complete solution of the six-stage fifth-order order conditions. Although RK methods based on the six-stage fifth-order order conditions have been widely studied and have continuing practical importance, prior to this thesis, the aforementioned complete solution to these order conditions has no published usage beyond the original series of publications by Cassity in the 1960s. The complete solution of six-stage fifth-order ERK order conditions published by Cassity in 1969 is not in a formulation that can easily be used for practical purposes, such as a software implementation. However, it is shown in this thesis that when the order conditions are solved and formulated appropriately using a computer algebra system (CAS), the generated code can be used for practical purposes and the complete solution is readily extended to ERK pairs. The condensed matrix form of the order conditions introduced by Cassity in 1969 is shown to be an ideal methodology, which probably has wider applicability, for solving order conditions using a CAS. The software package OCSage developed for this thesis, in order to solve the order conditions and study the properties of the resulting methods, is built on top of the Sage CAS. However, in order to effectively determine that the constructed ERK pairs without standard simplifying assumptions are in fact efficient by some well-defined criteria, the process of selecting the coefficients of ERK pairs is re-examined in conjunction with a sufficient amount of performance data. The pythODE software package developed for this thesis is used to generate a large amount of performance data from a large selection of candidate ERK pairs found using OCSage. In particular, it is shown that there is unlikely to be a well-defined methodology for selecting optimal pairs for general-purpose use, other than avoiding poor choices of certain properties and ensuring the error coefficients are as small as possible. However, for IVPs from celestial mechanics, there are obvious optimal pairs that have specific values of a small subset of the principal error coefficients (PECs). Statements seen in the literature that the best that can be done is treating all PECs equally do not necessarily apply to at least some broad classes of IVPs. By choosing ERK pairs based on specific values of individual PECs, not only are ERK pairs that are 20-30% more efficient than comparable published pairs found for test sets of IVPs from celestial mechanics, but the variation in performance between the best and worst ERK pairs that otherwise would seem to have similar properties is reduced from a factor of 2 down to as low as 15%. Based on observations of the small number of IVPs of other classes in common IVP test sets, there are other classes of IVPs that have different optimal values of the PECs. A more general contribution of this thesis is that it specifically demonstrates how specialized software tools and a larger amount of performance data than is typical can support novel empirical insights into numerical methods

Integrating-factor-based 2-additive Runge-Kutta methods for advection-reaction-diffusion equations

There are three distinct processes that are predominant in models of flowing media with interacting components: advection, reaction, and diffusion. Collectively, these processes are typically modelled with partial differential equations (PDEs) known as advection-reaction-diffusion (ARD) equations. To solve most PDEs in practice, approximation methods known as numerical methods are used. The method of lines is used to approximate PDEs with systems of ordinary differential equations (ODEs) by a process known as semi-discretization. ODEs are more readily analysed and benefit from well-developed numerical methods and software. Each term of an ODE that corresponds to one of the processes of an ARD equation benefits from particular mathematical properties in a numerical method. These properties are often mutually exclusive for many basic numerical methods. A limitation to the widespread use of more complex numerical methods is that the development of the appropriate software to provide comparisons to existing numerical methods is not straightforward. Scientific and numerical software is often inflexible, motivating the development of a class of software known as problem-solving environments (PSEs). Many existing PSEs such as Matlab have solvers for ODEs and PDEs but lack specific features, beyond a scripting language, to readily experiment with novel or existing solution methods. The PSE developed during the course of this thesis solves ODEs known as initial-value problems, where only the initial state is fully known. The PSE is used to assess the performance of new numerical methods for ODEs that integrate each term of a semi-discretized ARD equation. This PSE is part of the PSE pythODE that uses object-oriented and software-engineering techniques to allow implementations of many existing and novel solution methods for ODEs with minimal effort spent on code modification and integration. The new numerical methods use a commutator-free exponential Runge-Kutta (CFERK) method to solve the advection term of an ARD equation. A matrix exponential is used as the exponential function, but CFERK methods can use other numerical methods that model the flowing medium. The reaction term is solved separately using an explicit Runge-Kutta method because solving it along with the diffusion term can result in stepsize restrictions and hence inefficiency. The diffusion term is solved using a Runge-Kutta-Chebyshev method that takes advantage of the spatially symmetric nature of the diffusion process to avoid stepsize restrictions from a property known as stiffness. The resulting methods, known as Integrating-factor-based 2-additive Runge-Kutta methods, are shown to be able to find higher-accuracy solutions in less computational time than competing methods for certain challenging semi-discretized ARD equations. This demonstrates the practical viability both of using CFERK methods for advection and a 3-splitting in general