E-Book Overview
The simulation of matter by direct computation of individual atomic motions has become an important element in the design of new drugs and in the construction of new materials. This book demonstrates how to implement the numerical techniques needed for such simulation, thereby aiding the design of new, faster, and more robust solution schemes. Clear explanations and many examples and exercises will ensure the value of this text for students, professionals, and researchers.
E-Book Content
CAMBRIDGE MONOGRAPHS ON APPLIED AND COMPUTATIONAL MATHEMATICS Series Editors P. G. CIARLET, A. ISERLES, R. V. KOHN, M. H. WRIGHT
14
Simulating Hamiltonian Dynamics
The Cambridge Monographs on Applied and Computational Mathematics reflects the crucial role of mathematical and computational techniques in contemporary science. The series publishes expositions on all aspects of applicable and numerical mathematics, with an emphasis on new developments in this fast-moving area of research. State-of-the-art methods and algorithms as well as modern mathematical descriptions of physical and mechanical ideas are presented in a manner suited to graduate research students and professionals alike. Sound pedagogical presentation is a prerequisite. It is intended that books in the series will serve to inform a new generation of researchers.
Also in this series: 1. A Practical Guide to Pseudospectral Methods, Bengt Fornberg 2. Dynamical Systems and Numerical Analysis, A. M. Stuart and A. R. Humphries 3. Level Set Methods and Fast Marching Methods, J. A. Sethian 4. The Numerical Solution of Integral Equations of the Second Kind, Kendall E. Atkinson 5. Orthogonal Rational Functions, Adhemar Bultheel, Pablo Gonz´alez-Vera, Erik Hendiksen, and Olav Nj˚astad 6. The Theory of Composites, Graeme W. Milton 7. Geometry and Topology for Mesh Generation Herbert Edelsfrunner 8. Schw