LTB: Generalized Variational Integrators for Large-Scale Scientific Computation

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Geometric integration is concerned with the construction of numerical methods that preserve the geometric structure of a continuous dynamical system. Many problems arising in science and engineering, such as solar system dynamics and molecular dynamics, are highly nonlinear, sensitive to small perturbations, and have underlying geometric structure that affects the qualitative behavior of solutions. The chaotic properties of these dynamical systems render prohibitively expensive the accurate computation of particular trajectories for long-time integration. As such, it is instead desirable to study numerical methods that preserve the geometry of a problem as they yield more qualitatively accurate simulations. The goal of this project is to generalize variational integrators based on a discrete Hamilton's principle to larger-scale problems arising from astrodynamics, molecular dynamics, and computational mechanics. This will involve incorporating methods from large-scale scientific computation, such as adaptivity, spectral methods, multi-resolution hierarchical techniques, and domain decomposition, while retaining the geometric preservation properties of variational integrators for Hamiltonian ODEs and PDEs.Computer simulations of complex physical systems have become an increasingly important complement to traditional experimental techniques as a tool for validating and guiding theoretical developments in science, as well as practical advances in technology and engineering. This research will improve our ability to accurately and efficiently compute the long-time behavior of complex systems, which is a fundamental aspect of the rational design of pharmaceuticals and high-performance composite materials. In addition, it has the potential to accelerate the pace of technological development by allowing the rapid prototyping of new and innovative industrial designs directly on the computer.