Computer Simulation in Chemical Physics

✍ Scribed by D. J. Tildesley (auth.), M. P. Allen, D. J. Tildesley (eds.)

• Publisher: Springer Netherlands
• Year: 1993
• Tongue: English
• Leaves: 521
• Series: NATO ASI Series 397
• Edition: 1
• Category: Library

✦ Synopsis

Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software.
All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.

✦ Table of Contents

Front Matter....Pages i-xii
The Monte Carlo Method....Pages 1-22
The Molecular Dynamics Method....Pages 23-47
Back to Basics....Pages 49-92
Advanced Monte Carlo Techniques....Pages 93-152
Thermodynamic Constraints....Pages 153-171
Computer Simulations in the Gibbs Ensemble....Pages 173-209
Effective Pair Potentials and Beyond....Pages 211-259
First-principles Molecular Dynamics....Pages 261-313
Computer Simulation Methods for Nonadiabatic Dynamics in Condensed Systems....Pages 315-377
Long Length-scale Aspects of Self Organization Phenomena....Pages 379-396
Computer Simulation of Polymers....Pages 397-459
Computer Simulations of Surfactants....Pages 461-472
Parallel Computing and Molecular Dynamics Simulations....Pages 473-495
Scientific Visualization, a User View....Pages 497-503
Back Matter....Pages 505-519

✦ Subjects

Physics, general;Theoretical, Mathematical and Computational Physics;Statistical Physics, Dynamical Systems and Complexity;Characterization and Evaluation of Materials;Computer Applications in Chemistry