Computer Simulation in Chemical Physics

M P Allen

ISBN 10: 0792322835 / ISBN 13: 9780792322832

Editore: Springer Apr 1993, 1993

Riguardo questo articolo

Neuware - 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.

Codice articolo 9780792322832

Dati bibliografici

• Titolo: Computer Simulation in Chemical Physics
• Editore: Springer Apr 1993
• Data di pubblicazione: 1993
• Lingua: Inglese
• ISBN 10: 0792322835
• ISBN 13: 9780792322832
• Rilegatura: Buch
• Condizione: Neu
• Dimensioni: 241 L x 160 A x 35 P (millimetri) 241 millimetri di larghezza per 160 millimetri di altezza per 35 millimetri di profondità
• Peso: 963 grammi

Descrizione articolo

Riassunto

"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.

Contenuti

Preface. 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. Frenkel. 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 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 Visualization, a User View; M. Ferrario. List of Posters. Index.