Tabla de Contenidos:
  • 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