Computer Simulation of Materials at Atomic Level

Computer Simulation of Materials at Atomic Level

Editor(s): Péter Deák, Thomas Frauenheim, Mark R. Pederson

Published Online: 28 JAN 2005

Print ISBN: 9783527402908

Online ISBN: 9783527603107

DOI: 10.1002/3527603107

About this Book

Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level.
The first part provides an overview of the state of the art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose.
The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed.
A CD-ROM supplies various demo programmes of applications.

Table of contents

    1. You have free access to this content
    2. Chapter 21

      Modelling Carbon for Industry: Radiolytic Oxidation (pages 429–447)

      P. Leary, C. P. Ewels, M. I. Heggie, R. Jones and P. R. Briddon

    3. Chapter 24

      Structures, Energetics and Electronic Properties of Complex III-V Semiconductor Systems (pages 473–511)

      M. Haugk, J. Elsner, Th. Frauenheim, T.E.M. Staab, C.D. Latham, R. Jones, H.S. Leipner, T. Heine, G. Seifert and M. Sternberg

    4. Chapter 32

      Paramagnetic Defects (pages 665–684)

      U. Gerstmann, M. Amkreutz and H. Overhof

    5. Chapter 33

      Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes and Quantum Transport (pages 685–701)

      J. Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli, J. -L. Fattebert, K. Rapcewicz, C. Roland, W. G. Schmidt and Q. Zhao

    6. You have free access to this content