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Computer Simulation in Chemical Physics

  • Book
  • © 1993

Overview

Editors:
  1. M. P. Allen

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

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  2. D. J. Tildesley

    1. Department of Chemistry, University of Southampton, Southampton, UK

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Nato Science Series C: (ASIC, volume 397)

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Table of contents (14 chapters)

  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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Keywords

About this book

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.

Editors and Affiliations

  • 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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