Higher order accuracy in the gap-tooth scheme for large-scale dynamics using microscopic simulators

Abstract

We are developing a framework for multiscale computation which enables models at a ``microscopic'' level of description, for example Lattice Boltzmann, Monte--Carlo or Molecular Dynamics simulators, to perform modelling tasks at the ``macroscopic'' length scales of interest. The plan is to use the microscopic rules restricted to small patches of the domain, the ``teeth'', followed by interpolation to estimate macroscopic fields in the ``gaps''. The challenge begun here is to find general boundary conditions for the patches of microscopic simulators that appropriately connect the widely separated ``teeth'' to achieve high order accuracy over the macroscale. Here we start exploring the issues in the simplest case when the microscopic simulator is the quintessential example of a partial differential equation. In this case analytic solutions provide comparisons. We argue that classic high-order interpolation provides patch boundary conditions which achieve arbitrarily high-order consistency in the gap-tooth scheme, and with care are numerically stable. The high-order consistency is demonstrated on a class of linear partial differential equations in two ways: firstly, using the dynamical systems approach of holistic discretisation; and secondly, through the eigenvalues of selected numerical problems. When applied to patches of microscopic simulations these patch boundary conditions should achieve efficient macroscale simulation.