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). Front Matter....Pages i-ix Front Matter....Pages 1-1 An Introduction to Molecular Dynamics, with Applications to the Glass Transition....Pages 3-20 Molecular Dynamics Simulations at Constant Temperature and Pressure....Pages 21-41 Molecular Dynamics of Polyatomic Systems....Pages 43-66 Monte Carlo: Choosing Which Game to Play....Pages 67-84 Lecture Notes on: Free-Energy Calculations....Pages 85-117 Molecular Dynamics Simulations of Nonequilibrium Phenomena and Rare Dynamical Events....Pages 119-137 Transport Properties Computed by Linear Response through Weak Coupling to a Bath....Pages 139-155 Front Matter....Pages 157-157 Interionic Potentials: A Users Guide....Pages 159-182 Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials....Pages 183-208 The Pseudopotential Approach to the Interatomic Interaction Problem....Pages 209-232 Tight-Binding Potentials....Pages 233-253 Front Matter....Pages 255-255 Calculating the Properties of Materials from Scratch....Pages 257-281 Ab-Initio Molecular Dynamics: Principles and Practical Implementation....Pages 283-304 Quantum Simulation Using Path Integrals....Pages 305-320 The Application of Quantum Monte Carlo to Problems in Electronic Structure....Pages 321-332 Front Matter....Pages 333-333 The Determination of the Elastic Properties of Inhomogeneous Systems by Computer Simulation....Pages 335-348 Microscopic Modeling of Amorphization by Solid State Reactions: Role of Chemical Disorder and Elastic Softening in the Intermetallic Alloy NiZR 2 ....Pages 349-363 Atomic Structure and Stability of Quasicrystals....Pages 365-378 Front Matter....Pages 379-379 Orientational Disorder and Structural Phase Transitions in Plastic Molecular Crystals....Pages 381-393 Structural Organization in Self-Assembled Monolayers....Pages 395-405 Front Matter....Pages 407-407 The Design of Convergent and Transferable Ab Initio Pseudopotentials....Pages 409-422 Effect of Specific Features of Electronic Structure on Elastic and Structural Properties of Metals and Alloys....Pages 423-436 Density Functional Calculations - A Database for Parameterizing Interatomic Potentials....Pages 437-450 Front Matter....Pages 451-451 Quantum Simulation of Metallic Microclusters....Pages 453-466 Plasma Simulations Using the Car-Parrinello Method....Pages 467-477 Front Matter....Pages 479-479 Dissipative and Fluctuating Hydrodynamic Interactions between Suspended Solid Particles via Lattice-Gas Cellular Automata....Pages 481-504 Molecular Simulations of Non-Equilibrium Large Scale Phenomena in Fluids....Pages 505-516 Simulation of Dislocation Microstructures....Pages 517-532 Back Matter....Pages 533-548
