Othmar Koch

Winfried Auzinger, Harald Hofstätter, David Ketcheson et al.

We present a number of new contributions to the topic of constructing efficient higher-order splitting methods for the numerical integration of evolution equations. Particular schemes are constructed via setup and solution of polynomial systems for the splitting coefficients. To this end we use and modify a recent approach for generating these systems for a large class of splittings. In particular, various types of pairs of schemes intended for use in adaptive integrators are constructed.

Friedrich Kupka, Natalie Happenhofer, Inmaculada Higueras et al.

We put forward the use of total-variation-diminishing (or more generally, strong stability preserving) implicit-explicit Runge-Kutta methods for the time integration of the equations of motion associated with the semiconvection problem in the simulation of stellar convection. The fully compressible Navier-Stokes equation, augmented by continuity and total energy equations, and an equation of state describing the relation between the thermodynamic quantities, is semi-discretized in space by essentially non-oscillatory schemes and dissipative finite difference methods. It is subsequently integrated in time by Runge-Kutta methods which are constructed such as to preserve the total variation diminishing (or strong stability) property satisfied by the spatial discretization coupled with the forward Euler method. We analyse the stability, accuracy and dissipativity of the time integrators and demonstrate that the most successful methods yield a substantial gain in computational efficiency as compared to classical explicit Runge-Kutta methods.

Winfried Auzinger, Thomas Kassebacher, Othmar Koch et al.

The error behavior of exponential operator splitting methods for nonlinear Schr{ö}dinger equations in the semiclassical regime is studied. For the Lie and Strang splitting methods, the exact form of the local error is determined and the dependence on the semiclassical parameter is identified. This is enabled within a defect-based framework which also suggests asymptotically correct a~posteriori local error estimators as the basis for adaptive time stepsize selection. Numerical examples substantiate and complement the theoretical investigations.

Winfried Auzinger, Thomas Kassebacher, Othmar Koch et al.

Operator splitting methods combined with finite element spatial discretizations are studied for time-dependent nonlinear Schrödinger equations. In particular, the Schrödinger-Poisson equation under homogeneous Dirichlet boundary conditions on a finite domain is considered. A rigorous stability and error analysis is carried out for the second-order Strang splitting method and conforming polynomial finite element discretizations. For sufficiently regular solutions the classical orders of convergence are retained, that is, second-order convergence in time and polynomial convergence in space is proven. The established convergence result is confirmed and complemented by numerical illustrations.

Tobias Jawecki, Winfried Auzinger, Othmar Koch

An a posteriori estimate for the error of a standard Krylov approximation to the matrix exponential is derived. The estimate is based on the defect (residual) of the Krylov approximation and is proven to constitute a rigorous upper bound on the error, in contrast to existing asymptotical approximations. It can be computed economically in the underlying Krylov space. In view of time-stepping applications, assuming that the given matrix is scaled by a time step, it is shown that the bound is asymptotically correct (with an order related to the dimension of the Krylov space) for the time step tending to zero. This means that the deviation of the error estimate from the true error tends to zero faster than the error itself. Furthermore, this result is extended to Krylov approximations of $φ$-functions and to improved versions of such approximations. The accuracy of the derived bounds is demonstrated by examples and compared with different variants known from the literature, which are also investigated more closely. Alternative error bounds are tested on examples, in particular a version based on the concept of effective order. For the case where the matrix exponential is used in time integration algorithms, a step size selection strategy is proposed and illustrated by experiments.

Winfried Auzinger, Harald Hofstätter, Othmar Koch

Prior work on computable defect-based local error estimators for (linear) time-reversible integrators is extended to nonlinear and nonautonomous evolution equations. We prove that the asymptotic results from the linear case [W. Auzinger and O. Koch, An improved local error estimator for symmetric time-stepping schemes, Appl.Math.Lett. 82 (2018), pp. 106-110] remain valid, i.e., the modified estimators yield an improved asymptotic order as the step size goes to zero. Typically, the computational effort is only slightly higher than for conventional defect-based estimators, and it may even be lower in some cases. We illustrate this by some examples and present numerical results for evolution equations of Schrödinger type, solved by either time-splitting or Magnus-type integrators. Finally, we demonstrate that adaptive time-stepping schemes can be successfully based on our local error estimators.

Winfried Auzinger, Wolfgang Herfort, Harald Hofstätter et al.

This article is based on earlier papers where an approach based on Taylor expansion and the structure of its leading term as an element of a free Lie algebra was described for the setup of a system of order conditions for operator splitting methods. Along with a brief review of these materials and some theoretical background, we discuss the implementation of the ideas from these papers in computer algebra, in particular using Maple 18. A parallel version of such a code is described.

Harald Hofstätter, Othmar Koch

We consider commutator-free exponential integrators as put forward in [Alverman, A., Fehske, H.: High-order commutator-free exponential time-propagation of driven quantum systems. J. Comput. Phys. 230, 5930-5956 (2011)]. For parabolic problems, it is important for the well-definedness that such an integrator satisfies a positivity condition such that essentially it only proceeds forward in time. We prove that this requirement implies maximal convergence order of four for real coefficients, which has been conjectured earlier by other authors.

Winfried Auzinger, Wolfgang Herfort, Othmar Koch et al.

As an application of the BCH-formula, order conditions for splitting schemes are derived. The same conditions can be obtained by using non-commutative power series techniques and inspecting the coefficients of Lyndon-Shirshov words.

Winfried Auzinger, Harald Hofstaetter, Othmar Koch

We describe a package realized in the Julia programming language which performs symbolic manipulations applied to nonlinear evolution equations, their flows, and commutators of such objects. This tool was employed to perform contrived computations arising in the analysis of the local error of operator splitting methods. It enabled the proof of the convergence of the basic method and of the asymptotical correctness of a defect-based error estimator. The performance of our package is illustrated on several examples.

Winfried Auzinger, Harald Hofstätter, Othmar Koch

We prove that generalized exponential splitting methods making explicit use of commutators of the vector fields are limited to order four when only real coefficients are admitted. This generalizes the restriction to order two for classical splitting methods with only positive coefficients.

Winfried Auzinger, Alexander Grosz, Harald Hofstätter et al.

We compare exponential-type integrators for the numerical time-propagation of the equations of motion arising in the multi-configuration time-dependent Hartree-Fock method for the approximation of the high-dimensional multi-particle Schr{ö}dinger equation. We find that among the most widely used integrators like Runge-Kutta, exponential splitting, exponential Runge-Kutta, exponential multistep and Lawson methods, exponential Lawson multistep methods with one predictor/corrector step provide optimal stability and accuracy at the least computational cost, taking into account that the evaluation of the nonlocal potential terms is by far the computationally most expensive part of such a calculation. Moreover, the predictor step provides an estimator for the time-stepping error at no additional cost, which enables adaptive time-stepping to reliably control the accuracy of a computation.

Winfried Auzinger, Othmar Koch, Michael Quell

We assess the applicability and efficiency of time-adaptive high-order splitting methods applied for the numerical solution of (systems of) nonlinear parabolic problems under periodic boundary conditions. We discuss in particular several applications generating intricate patterns and displaying nonsmooth solution dynamics. First we give a general error analysis for splitting methods for parabolic problems under periodic boundary conditions and derive the necessary smoothness requirements on the exact solution in particular for the Gray-Scott equation and the Van der Pol equation. Numerical examples demonstrate the convergence of the methods and serve to compare the efficiency of different time-adaptive splitting schemes and of splitting into either two or three operators, based on appropriately constructed a posteriori local error estimators.