Computer Simulation in Materials Science

1. Front Matter

   Pages i-ix

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2. Classical Simulations

   1. Front Matter

      Pages 1-1

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   2. An Introduction to Molecular Dynamics, with Applications to the Glass Transition

      • Jean-Pierre Hansen

      Pages 3-20

   3. Molecular Dynamics Simulations at Constant Temperature and Pressure

      • Shuichi Nosé

      Pages 21-41

   4. Molecular Dynamics of Polyatomic Systems

      • J. P. Ryckaert

      Pages 43-66

   5. Monte Carlo: Choosing Which Game to Play

      • John P. Valleau

      Pages 67-84

   6. Lecture Notes on: Free-Energy Calculations

      • D. Frenkel

      Pages 85-117

   7. Molecular Dynamics Simulations of Nonequilibrium Phenomena and Rare Dynamical Events

      • G. Ciccotti

      Pages 119-137

   8. Transport Properties Computed by Linear Response through Weak Coupling to a Bath

      • H. J. C. Berendsen

      Pages 139-155

3. Potentials

   1. Front Matter

      Pages 157-157

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   2. Interionic Potentials: A Users Guide

      • J. H. Harding

      Pages 159-182

   3. Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials

      • S. L. Price

      Pages 183-208

   4. The Pseudopotential Approach to the Interatomic Interaction Problem

      • L. Dagens

      Pages 209-232

   5. Tight-Binding Potentials

      • F. Ducastelle

      Pages 233-253

4. First-Principles Simulations

   1. Front Matter

      Pages 255-255

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   2. Calculating the Properties of Materials from Scratch

      • M. J. Gillan

      Pages 257-281

   3. Ab-Initio Molecular Dynamics: Principles and Practical Implementation

      • Giulia Galli, Michele Parrinello

      Pages 283-304

   4. Quantum Simulation Using Path Integrals

      • M. Sprik

      Pages 305-320

   5. The Application of Quantum Monte Carlo to Problems in Electronic Structure

      • D. M. Ceperley

      Pages 321-332

5. Applications (I) : Atomic systems

   1. Front Matter

      Pages 333-333

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This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their application to complex systems (glasses, molecular systems . . . ). Several other lectures and seminars focused on the methods of elaboration of interatomic potentials and to a critical presentation of quantum simulation techniques. On the other hand, seminars and poster sessions offered the opportunity to discuss the results of a great variety of simulation studies dealing with materials and complex systems. We hope that these proceedings will be of some help for those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris, J. Castaing, C. R. A. Catlow, G. Ciccotti, J. Friedel, M. Gillan, J. P. Hansen, M. L. Klein, G. Martin, S. Nose, L. Rull-Fernandez, J. Valleau, J. Villain. The main financial support has been provided by the NATO Scientific Affairs Division and the Commission of European Communities (plan Science).

• Metall
• Potential
• alloy
• crystal
• glass
• materials science
• modeling

• CNRS-LPM, Meudon, France

  Madeleine Meyer

• Centre d’Etudes Nucléaires de Saclay, SRMP-CEREM, Gif-sur-Yvette, France

  Vassilis Pontikis

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