Simulating Hamiltonian Dynamics [Hardcover]

A complete theoretical framework and guide to numerical geometric integration techniques. Includes examples and exercises.The simulation of matter by direct computation of individual atomic motions has seen huge growth in recent years: it has become an important element in the design of new drugs and in the construction of new materials. The goal of this book it to show how to place the numerical techniques needed for such simulation on a solid footing, thereby aiding the design of new, faster and more robust solution schemes. Clear exposition, worked examles and plentiful exercises mean this account will be valued by students, practitioners and researchers alike.The simulation of matter by direct computation of individual atomic motions has seen huge growth in recent years: it has become an important element in the design of new drugs and in the construction of new materials. The goal of this book it to show how to place the numerical techniques needed for such simulation on a solid footing, thereby aiding the design of new, faster and more robust solution schemes. Clear exposition, worked examles and plentiful exercises mean this account will be valued by students, practitioners and researchers alike.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.1. Introduction; 2. Numerical methods; 3. Hamiltonian mechanics; 4. Geometric integrators; 5. The modified equations; 6. Higher order methods; 7. Contained mechanical systems; 8. Rigid Body dynamics; 9. Adaptive geometric integrators; 10. Highly oscillatory problems; 11. Molecular dynamics; 12. Hamil3,