Handbook of Materials Modeling


  • Sidney Yip

Table of contents

  1. Front Matter
    Pages i-xxxix
  2. Introduction

    1. Sidney Yip
      Pages 1-5
  3. Electronic Scale

    1. Front Matter
      Pages 7-7
    2. Nicola Marzari
      Pages 9-11
    3. Roberto Car, Filippo de Angelis, Paolo Giannozzi, Nicola Marzari
      Pages 59-76
    4. Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Richard M. Martin, Pablo Ordejón et al.
      Pages 77-91
    5. Peter E. Blöchl, Johannes Kästner, Clemens J. Först
      Pages 93-119
    6. James R. Chelikowsky
      Pages 121-135
    7. Vincent L. Lignères, Emily A. Carter
      Pages 137-148
    8. Karsten Reuter, Catherine Stampf, Matthias Scheffler
      Pages 149-194
    9. Paolo Giannozzi, Stefano Baroni
      Pages 195-214
    10. Alessandra Magistrate, Paolo Carloni
      Pages 259-274
    11. Michael J. Mehl, D. A. Papaconstantopoulos
      Pages 275-305
    12. C. Z. Wang, K. M. Ho
      Pages 307-347
    13. Axel van de Walle, Mark Asta
      Pages 349-365
    14. Dane Morgan, Gerbrand Ceder
      Pages 395-421
    15. J. E. Pask, P. A. Sterne
      Pages 423-437
    16. Shigenobu Ogata
      Pages 439-448
  4. Atomistic Scale

    1. Front Matter
      Pages 449-449
    2. Efthimios Kaxiras, Sidney Yip
      Pages 451-458
    3. Y. Mishin
      Pages 459-478
    4. Alexander D. MacKerell Jr
      Pages 509-525
    5. Marcelo Sepliarsky, Marcelo G. Stachiotti, Simon R. Phillpot
      Pages 527-545
    6. Ju Li
      Pages 565-588
    7. George Gilmer, Sidney Yip
      Pages 613-628
    8. Blas P. Uberuaga, Francesco Montalenti, Timothy C. Germann, Arthur F. Voter
      Pages 629-648
    9. E. B. Tadmor, R. E. Miller
      Pages 663-682
    10. David A. Kofke, Daan Frenkel
      Pages 683-705
    11. Maurice de Koning, William P. Reinhardt
      Pages 707-728
    12. Giovanni Ciccotti, Raymond Kapral, Alessandro Sergi
      Pages 745-761
    13. Diana Farkas, Robin L. B. Selinger
      Pages 839-853
    14. Christophe Chipot, Michael L. Klein, Mounir Tarek
      Pages 929-958

About this book


The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community.


KLTcatalog Potential computational materials materials modeling and simulation modelling and simulation multiscale materials modeling nanostructure quantum mechanics

Editors and affiliations

  • Sidney Yip
    • 1
  1. 1.Massachusetts Institute of TechnologyUSA

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media B.V. 2005
  • Publisher Name Springer, Dordrecht
  • eBook Packages Physics and Astronomy
  • Print ISBN 978-1-4020-3287-5
  • Online ISBN 978-1-4020-3286-8
  • Buy this book on publisher's site