On convergence of higher order schemes for the projective integration method for stiff ordinary differential equations

We present a convergence proof for higher order implementations of the projective integration method (PI) for a class of deterministic multi-scale systems in which fast variables quickly settle on a slow manifold. The error is shown to contain contributions associated with the length of the microsolver, the numerical accuracy of the macrosolver and the distance from the slow manifold caused by the combined effect of micro- and macrosolvers, respectively. We also provide stability conditions for the PI methods under which the fast variables will not diverge from the slow manifold. We corroborate our results by numerical simulations.Comment: 43 pages, 7 figures; accepted for publication in the Journal of Computational and Applied Mathematic

Coarse Projective kMC Integration: Forward/Reverse Initial and Boundary Value Problems

In "equation-free" multiscale computation a dynamic model is given at a fine, microscopic level; yet we believe that its coarse-grained, macroscopic dynamics can be described by closed equations involving only coarse variables. These variables are typically various low-order moments of the distributions evolved through the microscopic model. We consider the problem of integrating these unavailable equations by acting directly on kinetic Monte Carlo microscopic simulators, thus circumventing their derivation in closed form. In particular, we use projective multi-step integration to solve the coarse initial value problem forward in time as well as backward in time (under certain conditions). Macroscopic trajectories are thus traced back to unstable, source-type, and even sometimes saddle-like stationary points, even though the microscopic simulator only evolves forward in time. We also demonstrate the use of such projective integrators in a shooting boundary value problem formulation for the computation of "coarse limit cycles" of the macroscopic behavior, and the approximation of their stability through estimates of the leading "coarse Floquet multipliers".Comment: Submitted to Journal of Computational Physic

Asymptotic-preserving projective integration schemes for kinetic equations in the diffusion limit

We investigate a projective integration scheme for a kinetic equation in the limit of vanishing mean free path, in which the kinetic description approaches a diffusion phenomenon. The scheme first takes a few small steps with a simple, explicit method, such as a spatial centered flux/forward Euler time integration, and subsequently projects the results forward in time over a large time step on the diffusion time scale. We show that, with an appropriate choice of the inner step size, the time-step restriction on the outer time step is similar to the stability condition for the diffusion equation, whereas the required number of inner steps does not depend on the mean free path. We also provide a consistency result. The presented method is asymptotic-preserving, in the sense that the method converges to a standard finite volume scheme for the diffusion equation in the limit of vanishing mean free path. The analysis is illustrated with numerical results, and we present an application to the Su-Olson test

Structure preserving Stochastic Impulse Methods for stiff Langevin systems with a uniform global error of order 1 or 1/2 on position

Impulse methods are generalized to a family of integrators for Langevin systems with quadratic stiff potentials and arbitrary soft potentials. Uniform error bounds (independent from stiff parameters) are obtained on integrated positions allowing for coarse integration steps. The resulting integrators are explicit and structure preserving (quasi-symplectic for Langevin systems)

Projective Integration Methods in the Runge-Kutta Framework and the Extension to Adaptivity in Time

Projective Integration methods are explicit time integration schemes for stiff ODEs with large spectral gaps. In this paper, we show that all existing Projective Integration methods can be written as Runge-Kutta methods with an extended Butcher tableau including many stages. We prove consistency and order conditions of the Projective Integration methods using the Runge-Kutta framework. Spatially adaptive Projective Integration methods are included via partitioned Runge-Kutta methods. New time adaptive Projective Integration schemes are derived via embedded Runge-Kutta methods and step size variation while their accuracy, stability, convergence, and error estimators are investigated analytically and numerically

Optimal stability polynomials for numerical integration of initial value problems

We consider the problem of finding optimally stable polynomial approximations to the exponential for application to one-step integration of initial value ordinary and partial differential equations. The objective is to find the largest stable step size and corresponding method for a given problem when the spectrum of the initial value problem is known. The problem is expressed in terms of a general least deviation feasibility problem. Its solution is obtained by a new fast, accurate, and robust algorithm based on convex optimization techniques. Global convergence of the algorithm is proven in the case that the order of approximation is one and in the case that the spectrum encloses a starlike region. Examples demonstrate the effectiveness of the proposed algorithm even when these conditions are not satisfied

Non-intrusive and structure preserving multiscale integration of stiff ODEs, SDEs and Hamiltonian systems with hidden slow dynamics via flow averaging

We introduce a new class of integrators for stiff ODEs as well as SDEs. These integrators are (i) {\it Multiscale}: they are based on flow averaging and so do not fully resolve the fast variables and have a computational cost determined by slow variables (ii) {\it Versatile}: the method is based on averaging the flows of the given dynamical system (which may have hidden slow and fast processes) instead of averaging the instantaneous drift of assumed separated slow and fast processes. This bypasses the need for identifying explicitly (or numerically) the slow or fast variables (iii) {\it Nonintrusive}: A pre-existing numerical scheme resolving the microscopic time scale can be used as a black box and easily turned into one of the integrators in this paper by turning the large coefficients on over a microscopic timescale and off during a mesoscopic timescale (iv) {\it Convergent over two scales}: strongly over slow processes and in the sense of measures over fast ones. We introduce the related notion of two-scale flow convergence and analyze the convergence of these integrators under the induced topology (v) {\it Structure preserving}: for stiff Hamiltonian systems (possibly on manifolds), they can be made to be symplectic, time-reversible, and symmetry preserving (symmetries are group actions that leave the system invariant) in all variables. They are explicit and applicable to arbitrary stiff potentials (that need not be quadratic). Their application to the Fermi-Pasta-Ulam problems shows accuracy and stability over four orders of magnitude of time scales. For stiff Langevin equations, they are symmetry preserving, time-reversible and Boltzmann-Gibbs reversible, quasi-symplectic on all variables and conformally symplectic with isotropic friction.Comment: 69 pages, 21 figure