Aromatic B-series were introduced as an extension of standard Butcher-series for the study of volume-preserving integrators. It was proven with their help that the only volume-preserving B-series method is the exact flow of the differential equation. The question was raised whether there exists a volume-preserving integrator that can be expanded as an aromatic B-series. In this work, we introduce a new algebraic tool, called the aromatic bicomplex, similar to the variational bicomplex in variational calculus. We prove the exactness of this bicomplex and use it to describe explicitly the key object in the study of volume-preserving integrators: the aromatic forms of vanishing divergence. The analysis provides us with a handful of new tools to study aromatic B-series, gives insights on the process of integration by parts of trees, and allows to describe explicitly the aromatic B-series of a volume-preserving integrator. In particular, we conclude that an aromatic Runge–Kutta method cannot preserve volume.

In this paper we look at the performance of trigonometric integrators applied to highly oscillatory differential equations. It is widely known that some of the trigonometric integrators suffer from low-order resonances for particular step sizes. We show here that, in general, trigonometric integrators also suffer from higher-order resonances which can lead to loss of nonlinear stability. We illustrate this with the Fermi–Pasta–Ulam problem, a highly oscillatory Hamiltonian system. We also show that in some cases trigonometric integrators preserve invariant or adiabatic quantities but at the wrong values. We use statistical properties such as time averages to further evaluate the performance of the trigonometric methods and compare the performance with that of the mid-point rule.

In long-time numerical integration of Hamiltonian systems,and especially in molecular dynamics simulation,it is important that the energy is well conserved. For symplecticintegrators applied with sufficiently small step size, thisis guaranteed by the existence of a modifiedHamiltonian that is exactly conserved up to exponentially smallterms. This article is concerned with the simplifiedTakahashi-Imada method, which is a modificationof the Störmer-Verlet method that is as easy to implement buthas improved accuracy. This integrator is symmetric andvolume-preserving, but no longer symplectic. We study itslong-time energy conservation and give theoreticalarguments, supported by numerical experiments, whichshow the possibility of a drift in the energy (linear or like a random walk).With respect to energy conservation, this article provides empiricaland theoretical data concerning the importance of using a symplecticintegrator.

We show that while Runge-Kutta methods cannot preserve polynomial invariants in general, they can preserve polynomials that are the energy invariant of canonical Hamiltonian systems.

I thought that instead of the great number of precepts of which logic is composed, I would have enough with the four following ones, provided that I made a firm and unalterable resolution not to violate them even in a single instance. The first rule was never to accept anything as true unless I recognized it to be certainly and evidently such …. The second was to divide each of the difficulties which I encountered into as many parts as possible, and as might be required for an easier solution. (Descartes)

We survey splitting methods for the numerical integration of ordinary differential equations (ODEs). Splitting methods arise when a vector field can be split into a sum of two or more parts that are each simpler to integrate than the original (in a sense to be made precise). One of the main applications of splitting methods is in geometric integration, that is, the integration of vector fields that possess a certain geometric property (e.g., being Hamiltonian, or divergence-free, or possessing a symmetry or first integral) that one wants to preserve. We first survey the classification of geometric properties of dynamical systems, before considering the theory and applications of splitting in each case. Once a splitting is constructed, the pieces are composed to form the integrator; we discuss the theory of such ‘composition methods’ and summarize the best currently known methods. Finally, we survey applications from celestial mechanics, quantum mechanics, accelerator physics, molecular dynamics, and fluid dynamics, and examples from dynamical systems, biology and reaction–diffusion systems.