Computer Simulation in Chemical Physics

1. Front Matter

   Pages i-xii

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2. The Monte Carlo Method

   • D. J. Tildesley

   Pages 1-22

3. The Molecular Dynamics Method

   • D. J. Tildesley

   Pages 23-47

4. Back to Basics

   • M. P. Allen

   Pages 49-92

5. Advanced Monte Carlo Techniques

   • D. Frenkel

   Pages 93-152

6. Thermodynamic Constraints

   • M. Ferrario

   Pages 153-171

7. Computer Simulations in the Gibbs Ensemble

   • B. Smit

   Pages 173-209

8. Effective Pair Potentials and Beyond

   • M. Sprik

   Pages 211-259

9. First-principles Molecular Dynamics

   • G. Galli, A. Pasquarello

   Pages 261-313

10. Computer Simulation Methods for Nonadiabatic Dynamics in Condensed Systems

    • D. F. Coker

    Pages 315-377

11. Long Length-scale Aspects of Self Organization Phenomena

    • K. A. Dawson

    Pages 379-396

12. Computer Simulation of Polymers

    • K. Kremer

    Pages 397-459

13. Computer Simulations of Surfactants

    • B. Smit

    Pages 461-472

14. Parallel Computing and Molecular Dynamics Simulations

    • P. A. J. Hilbers, K. Esselink

    Pages 473-495

15. Scientific Visualization, a User View

    • M. Ferrario

    Pages 497-503

16. Back Matter

    Pages 505-519

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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.

• Monte Carlo method
• Potential
• liquid
• polymer
• polymers

• H.H. Wills Physics Laboratory, University of Bristol, Bristol, UK

  M. P. Allen

• Department of Chemistry, University of Southampton, Southampton, UK

  D. J. Tildesley

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