Evaluating matrix functions for exponential integrators via Carathéodory-Fejér approximation and contour integrals

Among the fastest methods for solving stiff PDE are exponential integrators, which require the evaluation of $f(A)$, where $A$ is a negative definite matrix and $f$ is the exponential function or one of the related ``$\varphi$ functions'' such as $\varphi_1(z) = (e^z-1)/z$. Building on previous work by Trefethen and Gutknecht, Gonchar and Rakhmanov, and Lu, we propose two methods for the fast evaluation of $f(A)$ that are especially useful when shifted systems $(A+zI)x=b$ can be solved efficiently, e.g. by a sparse direct solver. The first method method is based on best rational approximations to $f$ on the negative real axis computed via the Carathéodory-Fejér procedure, and we conjecture that the accuracy scales as $(9.28903\dots)^{-2n}$, where $n$ is the number of complex matrix solves. In particular, three matrix solves suffice to evaluate $f(A)$ to approximately six digits of accuracy. The second method is an application of the trapezoid rule on a Talbot-type contour

Comparison of numerical techniques for integration of stiff ordinary differential equations arising in combustion chemistry

The efficiency and accuracy of several algorithms recently developed for the efficient numerical integration of stiff ordinary differential equations are compared. The methods examined include two general-purpose codes, EPISODE and LSODE, and three codes (CHEMEQ, CREK1D, and GCKP84) developed specifically to integrate chemical kinetic rate equations. The codes are applied to two test problems drawn from combustion kinetics. The comparisons show that LSODE is the fastest code currently available for the integration of combustion kinetic rate equations. An important finding is that an interactive solution of the algebraic energy conservation equation to compute the temperature does not result in significant errors. In addition, this method is more efficient than evaluating the temperature by integrating its time derivative. Significant reductions in computational work are realized by updating the rate constants (k = at(supra N) N exp(-E/RT) only when the temperature change exceeds an amount delta T that is problem dependent. An approximate expression for the automatic evaluation of delta T is derived and is shown to result in increased efficiency

Dynamical approach study of spurious steady-state numerical solutions of nonlinear differential equations. Part 1: The ODE connection and its implications for algorithm development in computational fluid dynamics

Spurious stable as well as unstable steady state numerical solutions, spurious asymptotic numerical solutions of higher period, and even stable chaotic behavior can occur when finite difference methods are used to solve nonlinear differential equations (DE) numerically. The occurrence of spurious asymptotes is independent of whether the DE possesses a unique steady state or has additional periodic solutions and/or exhibits chaotic phenomena. The form of the nonlinear DEs and the type of numerical schemes are the determining factor. In addition, the occurrence of spurious steady states is not restricted to the time steps that are beyond the linearized stability limit of the scheme. In many instances, it can occur below the linearized stability limit. Therefore, it is essential for practitioners in computational sciences to be knowledgeable about the dynamical behavior of finite difference methods for nonlinear scalar DEs before the actual application of these methods to practical computations. It is also important to change the traditional way of thinking and practices when dealing with genuinely nonlinear problems. In the past, spurious asymptotes were observed in numerical computations but tended to be ignored because they all were assumed to lie beyond the linearized stability limits of the time step parameter delta t. As can be seen from the study, bifurcations to and from spurious asymptotic solutions and transitions to computational instability not only are highly scheme dependent and problem dependent, but also initial data and boundary condition dependent, and not limited to time steps that are beyond the linearized stability limit

Stability in the Numerical Treatment of Volterra Integral and Integro-Differential Equations with emphasis on Finite Recurrence Relations.

In the last two decades the theory of Volterra integral equations and of integro-differential equations has developed extensively. New classes of methods for the numerical solution of such equations have been developed and at the same time there have been advances in the qualitative theory of these equations. More frequent use is being made of Volterra equations to model various physical and biological phenomenon as new insight has occurred into the asymptotic behaviour of solutions. In consequence, there has emerged a need for reliable and efficient methods for the numerical treatment of such equations. This thesis is concerned with an aspect of numerical solution of Volterra integral and integro-differential equations. In Chapters 1 and 2 we are concerned with background material. We provide results on the classical theory of Volterra equations in Chapter 1 and on numerical methods in Chapter 2. The original material is contained in Chapters 3, 4 and 5. Here, stability results which involve the construction and analysis of finite-term recurrence relations are presented. The techniques relate to the treatment of Volterra integral and integro-differential equations. They permit the analysis of classical and 7-modified numerical methods. The results presented should be viewed as a contribution towards an understanding of numerical stability for the methods considered. The area is one in which further work (subsequent to the present investigation and involving advanced techniques) has been performed and where open questions still remain. The techniques which are employed in this thesis are applicable in other areas of numerical analysis and therefore have intrinsic interest

An implicit-explicit Runge-Kutta-Chebyshev scheme for diffusion-reaction equations

An implicit-explicit (IMEX) extension of the explicit Runge-Kutta-Chebyshev (RKC) scheme designed for parabolic PDEs is proposed for diffusion-reaction problems with severely stiff reaction terms. The IMEX scheme treats these reaction terms implicitly and diffusion terms explicitly. Within the setting of linear stability theory, the new IMEX scheme is unconditionally stable for reaction terms having a Jacobian matrix with a real spectrum. For diffusion terms the stability characteristics remain unchanged. A numerical comparison for a stiff, nonlinear radiation-diffusion problem between an RKC solver, an IMEX-RKC solver and the popular implicit BDF solver VODPK using the Krylov solver GMRES illustrates the excellent performance of the new scheme

SciCADE 95: International conference on scientific computation and differential equations

This report consists of abstracts from the conference. Topics include algorithms, computer codes, and numerical solutions for differential equations. Linear and nonlinear as well as boundary-value and initial-value problems are covered. Various applications of these problems are also included