This volume contains papers presented at the Thirteenth Taniguchi Symposium on the Theory of Condensed Matter, which was held at Kashikojima (in Ise Shima National Park), Japan, from 6th to 9th November, 1990. The topic of the symposium was Molecular Dynamics Simulations. The general objective of this series of the Taniguchi Symposia is to encour age developing fields of great promise in condensed matter physics. Our theme, molecular dynamics (MD) simulations, certainly fulfills this requirement, be cause the field is developing at a remarkable pace and its future is considered almost boundless. It was in the 1950s that the original idea of the MD methods was first pro posed and applied to the study of physical systems composed of many particles. In fact, the invention of the MD techniques occurred soon after the construction of the first computers. For almost 35 years since then, MD methods, together with Monte Carlo methods, have played major parts in the drama of computer simulations. The triumph of MD simulations is not confined to numerical aspects of detailed analyses of physical systems. MD simulations have verified some un expected facts and introduced some new concepts, all of which had never been predicted previously from analytical theories. The occurrence of the Alder tran sition in a system of repulsive particles and the behavior of the long-time tails of the velocity autocorrelation function for a liquid are just two examples of the results achieved by means of MD studies.
Table of ContentsI Introduction.- to This Volume.- The Development of Molecular Dynamics Simulations in the 1980s.- II Supercooled Liquid and Glass Transition.- Molecular Dynamics Studies of Diffusion in Liquids.- Molecular Dynamics Study of Self-Diffusion and the Liquid-Glass Transition.- Molecular Dynamics Study of Fluctuation and Relaxation in Disordered Systems Liquid and Glass.- III Oxides and Multi-component Materials.- Molecular Dynamics Simulation of Amorphous Silica.- Pressure-Induced Structural Transformations and Diffusion Mechanism in Silica.- Interatomic Potential Models for Molecular Dynamics Simulations of Multi-component Oxides.- Transport and Dynamical Correlations in Glassy States and the LiquidGlass Transition of Li2SiO3.- IV Fluids and Hydrodynamics.- Simulation of Sub-molecular and Supra-molecular Fluids.- Dynamics of Liquid Water: Fluctuations and Collective Motions.- Ab Initio Hydrodynamics via Atomistic Simulation.- V Ab Initio Molecular Dynamics Simulations.- Ab Initio Molecular Dynamics.- Density-Functional Molecular Dynamics Calculations for Defects in Si and Al.- Optimum Adsorption Sites and Electronic Structure of Alkali-Adsorbed Si(001) Surfaces.- Full Potential KKR: Applicability to Simulated Annealing Model.- Application of the Car-Parrinello Molecular Dynamics to Some Microclusters.- VI Nonequilibrium Molecular Dynamics.- Response Theory, Lyapunov Instability and Rheology.- Two-Phase Coexistence of String and Liquid Phases in Planar Couette Flow.- VII Interfaces and Ionic Conductors.- Simulation Studies of Interfacial Phenomena Melting, Stress Relaxation and Fracture.- Computer Experiments on Systems Containing Surfactants.- Collective Motion and Mechanism of Diffusion in Superionic Conductors.- Index of Contributors.