Table of contents

  1. R. J. Zamora, D. Perez, E. Martinez, B. P. Uberuaga, A. F. Voter
  2. M. Praprotnik, R. Cortes-Huerto, R. Potestio, L. Delle Site
  3. Wanda Andreoni, Sidney Yip
  4. Pui-Wai Ma, S. L. Dudarev
  5. Tianyu Zhu, Troy Van Voorhis, Piotr de Silva
  6. Venkat Srinivasan, Kenneth Higa, Pallab Barai, Yuanyuan Xie
  7. Saulius Gražulis, Andrius Merkys, Antanas Vaitkus
  8. Kris Van Houcke, Igor S. Tupitsyn, Nikolay V. Prokof’ev
  9. Vilhjálmur Ásgeirsson, Hannes Jónsson
  10. Roland G. Winkler, Gerhard Gompper
  11. Graeme Henkelman, Hannes Jónsson, Tony Lelièvre, Normand Mousseau, Arthur F. Voter
  12. Rafael Gómez-Bombarelli, Alán Aspuru-Guzik
  13. Michele Ceriotti, Michael J. Willatt, Gábor Csányi
  14. Shuai Shao, Caizhi Zhou, Amit Misra, Jian Wang
  15. Linda Hung, Serdar Öğüt

About this book


The Handbook of Materials Modeling is a two-volume reference for computational material scientists, serving a steadily growing community at the intersection of two mainstreams of global research, materials technology and computational science. Since its first publication in 2006 it has set a standard toward defining the broad community and stimulating its growth. The second edition reflects the significant developments that have occurred in all aspects of computational materials research, ranging from fundamental concepts to increasingly more realistic models and more powerful multiscale simulation methods in the intervening 10 years. This new edition has a three-fold objective:      

      •  Strengthen the foundational attributes of materials theory, modeling and simulation wherever appropriate.

     •  Broaden the scope of HMM to include challenges and opportunities in emerging areas of interdisciplinary interest.

     •  Focus on applications to demonstrate and expand on the capabilities of current models and simulation methods.

The Handbook is organized in two volumes. This is volume I: Methods, focused on theory and modeling. This volume extends the content of the first edition with the more recently introduced algorithms as well as modeling and simulation strategies. 

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.


Quantum Mechanics/ Molecular Mechanics (QM/MM) Time-Dependent Density Functional Theory (TDDFT) Multiscale materials modeling Coarse-grained models Atomistic simulations Microstructure evolution Computational materials science reference Materials modelling reference

Editors and affiliations

  • Wanda Andreoni
    • 1
  • Sidney Yip
    • 2
  1. 1.Institute of PhysicsÉcole Polytechnique Fédérale de LausanneLausanneSwitzerland
  2. 2.Department of Nuclear Science & Engineering Massachusetts Institute of Technology CambridgeUSA

Bibliographic information

  • DOI
  • Copyright Information Springer Nature Switzerland AG 2019
  • Publisher Name Springer, Cham
  • eBook Packages Physics and Astronomy
  • Online ISBN 978-3-319-42913-7