Computer Simulation in Materials Science -

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Résumé :
Proceedings of the NATO Advanced Study Institute, Aussois, France, March 25-April 5, 1991

Sommaire:
1. Classical Simulations.- 1.1 - An Introduction to Molecular Dynamics, with Applications to the Glass Transition.- 1.2 - Molecular Dynamics Simulations at Constant Temperature and Pressure.- 1.3 - Molecular Dynamics of Polyatomic Systems.- 1.4 - Monte Carlo: Choosing which Game to Play.- 1.5 - Lecture Notes on Free-Energy Calculations.- 1.6 - Molecular Dynamics Simulations of Nonequilibrium Phenomena and Rare Dynamical Events.- 1.7 - Transport Properties Computed Linear Response through Weak Coupling to a Bath.- 2. Potentials.- 2.1 - Interionic Potentials: A User's Guide.- 2.2 - Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials.- 2.3 - The Pseudopotential Approach to the Interatomic Interaction Problem.- 2.4 - Tight-Binding Potentials.- 3. First-Principles Simulations.- 3.1 - Calculating the Properties of Materials from Scratch.- 3.2 - Ab-initio Molecular Dynamics: Principles and Practical Implementation.- 3.3 - Quantum Simulation Using Path Integrals.- 3.4 - The Application of Quantum Monte Carlo to Problems in Electronic Structure.- 4. Applications (I): Atomic Systems.- 4.1 - The Determination of the Elastic Properties of Inhomogeneous Systems Computer Simulation.- 4.2 - Microscopic Modeling of Amorphization Solid State Reactions: Role of Chemical Disorder and Elastic Softening in the Intermetallic Alloy NiZr2.- 4.3 - Atomic Structure and Stability of Quasicrystals.- 5. Applications (II): Molecular systems.- 5.1 - Orientational Disorder and Structural Phase Transitions in Plastic Molecular Crystals.- 5.2 - Structural Organization in Self-Assembled Monolayers.- 6. Applications (III): Potentials.- 6.1 - The Design of Convergent and Transferable Ab-initio Pseudopotentials.- 6.2 - Effect of SpecificFeatures of Electronic Structure on Elastic and Structural Properties of Metals and Alloys.- 6.3 - Density Functional Calculations-a Database for Parameterizing Interatomic Potentials.- 7. Applications (IV): Quantum simulations.- 7.1- Quantum Simulation of Metallic Microclusters.- 7.2 - Plasma Simulations Using the Car-Parrinello Method.- 8. Applications (V): Large time-space scales.- 8.1 - Dissipative and Fluctuating Hydrodynamic Interactions Between Suspended Solid Particles via Lattice-Gas Cellular Automata.- 8.2 - Molecular Simulations of Non-equilibrium Large Scale Phenomena in Fluids.- 8.3 - Simulation of Dislocation Microstructures.- Scientific Committee/Participants.