High-dimensional hamiltonian dynamical systems: Theory and computational realization for theoretical chemistry

Abstract

Recent advances in experimental techniques have opened a window on real time dynamical behavior in molecular systems. This necessitates the development of new theoretical, modeling, and computational techniques to both interpret and model the data and to use the models to predict new phenomena. We argue that the framework of the geometrical theory of nonlinear dynamical systems is ideal for the development of such a program. In this paper we discuss recent theoretical and computational issues and results along these lines. © 2008 Springer.