附註:Includes bibliographical references (pages 230-236).
Computational and Theoretical Techniques for Materials Science -- Copyright -- Preface -- Contents -- Chapter 1 Introduction and Summary -- Chapter 2 Challenges in Materials Research for the Remainder of the Century -- NEW MATERIALS -- Background -- Present Status and Critical Issues -- Future Theoretical Developments and Computing Forecast -- SEMICONDUCTORS -- OPTICAL PROPERTIES -- Background -- Present Status and Critical Issues -- Linear Optics -- Nonlinear Optics -- Future Theoretical Developments and Computing Forecast -- SURFACES AND INTERFACES
Critical IssuesForecast and Impact of High-Performance Computing -- GROWTH OF ARTIFICIALLY ENGINEERED FILMS -- Determination of Phenomenological Potentials -- Modeling Growth of Submonolayer Structures -- Systems Composed of Many Layers -- Steps -- Strained Layer Superlattices -- Surfactants -- High-Speed Deposition -- NANOENGINEERING OF THE DYNAMICAL BEHAVIOR OF MATERIALS -- CHEMICAL DYNAMICS: SURFACE CHEMISTRY, CORROSION, EXPLOSIONS -- Background -- Important Problems -- Computational Methodology -- Applications -- Computing Forecast
MOLECULAR HYDRODYNAMICS OF DETONATIONBackground -- Challenges for the Future -- STRENGTH OF MATERIALS, DEFECTS, HIGH-TEMPERATURE MATERIALS -- Background -- Computational Issues and Forecast -- COMPOSITES, POLYMERS, CERAMICS -- Background -- Present Status and Critical Issues -- Future Theoretical Developments and Computing Forecast -- ALLOY PHASE DIAGRAMS -- MAGNETIC MATERIALS -- Itinerant Transition-Metal Magnets -- Thermodynamics of Magnetic Order -- Spin-Orbit Effects -- Localized f Electrons -- Highly Correlated Systems
Future Prospects and OpportunitiesSTRONGLY INTERACTING SYSTEMS -- Background -- Critical Issues -- Computational Forecast -- Chapter 3 Computational Perspectives for the Remainder of the Decade -- ALGORITHMIC ISSUES -- ALGORITHMS AND FORMULATIONS APPROPRIATE TO PARALLEL COMPUTING -- CURRENT TRENDS IN THE MASSIVELY PARALLEL PROCESSING ENVIRONMENT -- Chapter 4 Implications and Opportunities for NRL -- CODE PARALLELIZATION -- INTERACTION WITH EXPERIMENTALISTS -- INCORPORATION OF CHEMISTRY INTO MATERIALS CALCULATIONS
ADVANCES IN THE TREATMENT OF ELECTRON CORRELATIONSBRIDGING THE ATOMIC AND MESOSCOPIC SCALES -- STRENGTH OF MATERIALS -- PREDICTING THE OPTICAL PROPERTIES OF MATERIALS FROM FIRST PRINCIPLES -- ALLOY PHASE DIAGRAMS -- DETERMINATION OF PHENOMENOLOGICAL INTERACTIONS FROM ELECTRONIC STRUCTURE CALCULATIONS -- Epilogue
