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Othmar Koch

Publications and source records attributed to Othmar Koch.

At least 19 recordsLinked to original sources

Construction of adaptive exponential multi-operator splitting methods

We construct splitting methods suitable for the solution of the equations of magnetohydrodynamics (MHD). Due to the physical significance of the involved operators, splittings into three or even four operators with positive coefficients are appropriate for a physically correct and efficient solution of the equations. To efficiently obtain an accurate solution approximation, adaptive choice of the time-steps is important particularly in the light of the unsmooth dynamics of the system. Thus, we construct new method coefficients in conjunction with associated error estimators by optimizing the leading local error term. As a proof of concept, we demonstrate that adaptive splitting faithfully reflects the solution behavior also in the presence of a shock-like behavior for the viscous Burgers equation, which serves as a simplified model problem displaying several features of the Navier-Stokes equation for incompressible flow.

math.NA

Efficient Adaptive Computation of the Dynamics of Mott Transistors

We investigate time-adaptive Magnus-type integrators for the numerical approximation of a Mott transistor. The rapidly attenuating electromagnetic field calls for adaptive choice of the time steps. As a basis for step selection, asymptotically correct defect-based estimators of the local error are employed. We analyze the error of the numerical approximation in the presence of the unsmooth external potential and demonstrate the advantages of the adaptive approach.

math.NA

Efficient Magnus-type integrators for solar energy conversion in Hubbard models

Strongly interacting electrons in solids are generically described by Hubbardtype models, and the impact of solar light can be modeled by an additional time-dependence. This yields a finite dimensional system of ordinary differential equations (ODE)s of Schrödinger type, which can be solved numerically by exponential time integrators of Magnus type. The efficiency may be enhanced by combining these with operator splittings. We will discuss several different approaches of employing exponential-based methods in conjunction with an adaptive Lanczos method for the evaluation of matrix exponentials and compare their accuracy and efficiency. For each integrator, we use defect-based local error estimators to enable adaptive time-stepping. This serves to reliably control the approximation error and reduce the computational effort

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Chaos-induced depletion of a Bose-Einstein condensate

The mean-field limit of a bosonic quantum many-body system is described by (mostly) non-linear equations of motion which may exhibit chaos very much in the spirit of classical particle chaos, i.e. by an exponential separation of trajectories in Hilbert space with a rate given by a positive Lyapunov exponent $λ$. The question now is whether $λ$ imprints itself onto measurable observables of the underlying quantum many-body system even at finite particle numbers. Using a Bose-Einstein condensate expanding in a shallow potential landscape as a paradigmatic example for a bosonic quantum many-body system, we show, that the number of non-condensed particles is subject to an exponentially fast increase, i.e. depletion. Furthermore, we show that the rate of exponential depletion is given by the Lyapunov exponent associated with the chaotic mean-field dynamics. Finally, we demonstrate that this chaos-induced depletion is accessible experimentally through the visibility of interference fringes in the total density after time of flight, thus opening the possibility to measure $λ$, and with it, the interplay between chaos and non-equilibrium quantum matter, in a real experiment.

cond-mat.quant-gas

Time adaptive Zassenhaus splittings for the Schrödinger equation in the semiclassical regime

Time dependent Schrödinger equations with conservative force field U commonly constitute a major challenge in the numerical approximation, especially when they are analysed in the semiclassical regime. Extremely high oscillations originate from the semiclassical parameter, and call for appropriate methods. We propose to employ a combination of asymptotic Zassenhaus splitting with time adaptivity. While the former turns the disadvantage of the semiclassical parameter into an advantage, leading to highly efficient methods with low error constants, the latter enables to choose an optimal time step and to speed up the calculations when the oscillations subside. We support the results with numerical examples.

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An Algorithm for Computing Coefficients of Words in Expressions Involving Exponentials and its Application to the Construction of Exponential Integrators

This paper discusses an efficient implementation of the generation of order conditions for the construction of exponential integrators like exponential splitting and Magnus-type methods in the computer algebra system Maple. At the core of this implementation is a new algorithm for the computation of coefficients of words in the formal expansion of the local error of the integrator. The underlying theoretical background including an analysis of the structure of the local error is briefly reviewed. As an application the coefficients of all 8th order self-adjoint commutator-free Magnus-type integrators involving the minimum number of 8 exponentials are computed.

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Adaptive Exponential Integrators for MCTDHF

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{\"o}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.

math.NA

Computable upper error bounds for Krylov approximations to matrix exponentials and associated $\varphi$-functions

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 $\varphi$-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.

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Symmetrized local error estimators for time-reversible one-step methods in nonlinear evolution equations

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 Schr\"odinger 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.

math.NA

Non-satisfiability of a positivity condition for commutator-free exponential integrators of order higher than four

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.

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Long-time expansion of a Bose-Einstein condensate: Can Anderson localization be observed?

We numerically explore the long-time expansion of a one-dimensional Bose-Einstein condensate in a disorder potential employing the Gross-Pitaevskii equation. The goal is to search for unique signatures of Anderson localization in the presence of particle-particle interactions. Using typical experimental parameters we show that the time scale for which the non-equilibrium dynamics of the interacting system begins to diverge from the non-interacting system exceeds the observation times up to now accessible in the experiment. We find evidence that the long-time evolution of the wavepacket is characterized by (sub)diffusive spreading and a growing effective localization length suggesting that interactions destroy Anderson localization.

cond-mat.quant-gas

Adaptive splitting methods for nonlinear Schr\"{o}dinger equations in the semiclassical regime

The error behavior of exponential operator splitting methods for nonlinear Schr{\"o}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.

math.NA

Convergence of a Strang splitting finite element discretization for the Schr\"odinger-Poisson equation

Operator splitting methods combined with finite element spatial discretizations are studied for time-dependent nonlinear Schr\"odinger equations. In particular, the Schr\"odinger-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.

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Setup of Order Conditions for Splitting Methods

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.

math.NA

Symbolic Manipulation of Flows of Nonlinear Evolution Equations, with Application in the Analysis of Split-Step Time Integrators

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.

math.NA

Practical splitting methods for the adaptive integration of nonlinear evolution equations. Part I: Construction of optimized schemes and pairs of schemes

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.

math.NA

The BCH-Formula and Order Conditions for Splitting Methods

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.

math.NA