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. Christoph Friedrich, Mathias C. T. D. Müller, Stefan Blügel
  15. Shuai Shao, Caizhi Zhou, Amit Misra, Jian Wang
  16. Linda Hung, Serdar Öğüt

About this book


The Handbook of Materials Modeling, 2nd edition is a six-volume major reference serving a steadily growing community at the intersection of two mainstreams of global research: computational science and materials science and technology. This extensively expanded new edition reflects the significant developments in all aspects of computational materials research over the past decade, featuring progress in simulations at multiple scales and increasingly more realistic materials models. Thematically separated into two mutually dependent sets – “Methods: Theory and Modeling (MTM)” and “Applications: Current and Emerging Materials (ACE)” – the handbook runs the entire gamut from theory and methods to simulations and applications. Readers benefit from its in-depth coverage of a broad methodological spectrum extending from advanced atomistic simulations of rare events to data-driven artificial intelligence strategies for materials informatics in the set MTM, as well as forefront emphasis on materials of far-ranging societal importance such as photovoltaics and energy-relevant oxides, and cutting-edge applications to materials for spintronic devices, graphene, cement, and glasses in the set ACE. The thorough, interconnected coverage of methods and applications, together with a line-up of internationally acclaimed editors and authors, will ensure the Handbook of Material Modeling’s standing as an enduring source of learning and inspiration for a global community of computational materials scientists.


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 & EngineeringMassachusetts Institute of TechnologyCambridgeUSA

Bibliographic information

  • DOI
  • Copyright Information Springer Nature Switzerland AG 2020
  • Publisher Name Springer, Cham
  • eBook Packages Physics and Astronomy Reference Module Physical and Materials Science
  • Online ISBN 978-3-319-42913-7