Computer Simulation in Materials Science

Chapter 1 An Introduction to Molecular Dynamics, with Applications to the Glass Transition

Chapter 2 Molecular Dynamics Simulations at Constant Temperature and Pressure

Chapter 3 Molecular Dynamics of Polyatomic Systems

Chapter 4 Monte Carlo: Choosing Which Game to Play

Chapter 5 Lecture Notes on: Free-Energy Calculations

Chapter 6 Molecular Dynamics Simulations of Nonequilibrium Phenomena and Rare Dynamical Events

Chapter 7 Transport Properties Computed by Linear Response through Weak Coupling to a Bath

Chapter 8 Interionic Potentials: A Users Guide

Chapter 9 Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials

Chapter 10 The Pseudopotential Approach to the Interatomic Interaction Problem

Chapter 11 Tight-Binding Potentials

Chapter 12 Calculating the Properties of Materials from Scratch

Chapter 13 Ab-Initio Molecular Dynamics: Principles and Practical Implementation

Chapter 15 The Application of Quantum Monte Carlo to Problems in Electronic Structure

Chapter 16 The Determination of the Elastic Properties of Inhomogeneous Systems by Computer Simulation

Chapter 17 Microscopic Modeling of Amorphization by Solid State Reactions: Role of Chemical Disorder and Elastic Softening in the Intermetallic Alloy NiZR 2

Chapter 18 Atomic Structure and Stability of Quasicrystals

Chapter 19 Orientational Disorder and Structural Phase Transitions in Plastic Molecular Crystals

Chapter 20 Structural Organization in Self-Assembled Monolayers

Chapter 21 The Design of Convergent and Transferable Ab Initio Pseudopotentials

Chapter 22 Effect of Specific Features of Electronic Structure on Elastic and Structural Properties of Metals and Alloys

Chapter 23 Density Functional Calculations - A Database for Parameterizing Interatomic Potentials

Chapter 24 Quantum Simulation of Metallic Microclusters

Chapter 25 Plasma Simulations Using the Car-Parrinello Method

Chapter 26 Dissipative and Fluctuating Hydrodynamic Interactions between Suspended Solid Particles via Lattice-Gas Cellular Automata

Chapter 27 Molecular Simulations of Non-Equilibrium Large Scale Phenomena in Fluids

Chapter 28 Simulation of Dislocation Microstructures