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Computational Materials Science

From Basic Principles to Material Properties

  • Book
  • © 2004

Overview

Editors:
  1. W. Hergert
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  2. M. Däne
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  3. A. Ernst
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  • Materials science of mesoscopic systems is becoming more and more important in nanotechnology.
  • This is the first book available on this topic
  • Includes supplementary material: sn.pub/extras

Part of the book series: Lecture Notes in Physics (LNP, volume 642)

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Table of contents (14 chapters)

  1. Front Matter

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  2. 1. Introduction

    • The Editors
    Pages 1-3

  3. 2. The Essentials of Density Functional Theory and the Full-Potential Local-Orbital Approach

    • H. Eschrig
    Pages 7-21

  4. 3. Methods for Band Structure Calculations in Solids

    • A. Ernst, M. Lüders
    Pages 23-54

  5. 4. A Solid-State Theoretical Approach to the Optical Properties of Photonic Crystals

    • K. Busch, F. Hagmann, D. Hermann, S.F. Mingaleev, M. Schillinger
    Pages 55-74

  6. 5. Simulation of Active and Nonlinear Photonic Nano-Materials in the Finite-Difference Time-Domain (FDTD) Framework

    • A. Klaedtke, J. Hamm, O. Hess
    Pages 75-101

  7. 6. Symmetry Properties of Electronic and Photonic Band Structures

    • W. Hergert, M. Däne, D. Ködderitzsch
    Pages 103-125

  8. 7. From the Cluster to the Liquid: Ab-Initio Calculations on Realistic Systems Based on First-Principles Molecular Dynamics

    • C. Massobrio, M. Celino, Y. Pouillon, I.M.L. Billas
    Pages 129-157

  9. 8. Magnetism, Structure and Interactions at the Atomic Scale

    • V.S. Stepanyuk, W. Hergert
    Pages 159-176

  10. 9. Molecular Dynamics Simulations in Biology, Chemistry and Physics

    • P. Entel, W.A. Adeagbo, M. Sugihara, G. Rollmann, A.T. Zayak, M. Kreth et al.
    Pages 177-206

  11. 10. Computational Materials Science with Materials Studio\(^{\rlap{\LARGE\(\circ\)}\,\hskip.5pt\raise3pt\hbox{\tiny\rm R}}\,\): Applications in Catalysis

    • M.E. Grillo, J.W. Andzelm, N. Govind, G. Fitzgerald, K.B. Stark
    Pages 207-221

  12. 11. Integration of Modelling at Various Length and Time Scales

    • S. McGrother, G. Goldbeck-Wood, Y.M. Lam
    Pages 223-233

  13. 12. Simulation of the Material Behavior from the Engineering Point of View – Classical Approaches and New Trends

    • H. Altenbach
    Pages 235-257

  14. 13. Parallel Implementation Strategiesfor Algorithms from Scientific Computing

    • T. Rauber, G. Rünger
    Pages 261-281

  15. 14. Multi-Grid Methods – An Introduction

    • G. Wittum
    Pages 283-311

  16. Back Matter

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Keywords

About this book

Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.

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