Computer simulation in chemical physics
著者
書誌事項
Computer simulation in chemical physics
（NATO ASI series, ser. C . Mathematical and physical sciences ; v. 397）
Kluwer Academic Publishers, c1993
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注記
"Proceedings of the NATO Advanced Study Institute on New Perspectives in Computer Simulation in Chemical Physics, Alghero, Sardinia, Italy, September 14-24, 1992"--T.p. verso
Includes index
内容説明・目次
内容説明
"Computer Simulation in Chemical Physics" contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the years that have elapsed since the field was last summarised there have been a number of 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 vapour 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 recent software. All these developments, and more, are discussed in an accessible way here, making the text suitable reading for graduate students and research scientists in both academic and industrial settings.
目次
- 1. The Monte Carlo Method
- D.J. Tildesley. 2. The Molecular Dynamics Method
- D.J. Tildesley. 3. Back to Basics
- M.P Allen. 4. Advanced Monte Carlo Techniques
- D. Frankel. 5. Thermodynamic Constraints
- M. Ferrario. 6. Computer Simulations in the Gibbs Ensemble
- B. Smit. 7 Effective Pair Potentials and Beyond
- M. Sprik. 8. First-Principles .2 Molecular Dynamics
- G. Galli, A. Pasquarello. 9. Computer Simulation Methods for Nonadiabatic Dynamics in Condensed Systems
- D.F. Coker 10. Long Length-Scale Aspects of Self-Organization Phenomena: K.A. Dawson. 11. Computer Simulation of Polymers
- K. Kremer 12. Computer Simulations of Surfactants
- B. Smit. 13. Parallel Computing and Molecular Dynamics Simulations
- P.A.J. Hilbers, K. Esselink. 14. Scientific Visualisation, a User View
- M. Ferrario.
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