Handbook of Materials Modeling

Methods: Theory and Modeling

  • Wanda Andreoni
  • Sidney Yip
Reference work

Table of contents

  1. Front Matter
    Pages i-xli
  2. Introduction

    1. Front Matter
      Pages 1-1
    2. Wanda Andreoni, Sidney Yip
      Pages 3-12
  3. Plenary Topics

    1. Front Matter
      Pages 13-13
    2. Wanda Andreoni, Sidney Yip
      Pages 15-19
    3. Claudia Draxl, Matthias Scheffler
      Pages 49-73
    4. Federica Agostini, Basile F. E. Curchod, Rodolphe Vuilleumier, Ivano Tavernelli, Eberhard K. U. Gross
      Pages 75-121
    5. Tommaso Rizzo
      Pages 183-203
  4. Electronic Structure of Materials by Ab Initio Methods

    1. Front Matter
      Pages 205-205
    2. Tianyu Zhu, Troy Van Voorhis, Piotr de Silva
      Pages 227-257
    3. Jan Hermann, Alexandre Tkatchenko
      Pages 259-291
    4. Umberto De Giovannini
      Pages 293-311
    5. Linda Hung, Serdar Öğüt
      Pages 313-339
    6. Daniel Karlsson, Robert van Leeuwen
      Pages 367-395
    7. Martin Eckstein
      Pages 397-416
    8. Kris Van Houcke, Igor S. Tupitsyn, Nikolay V. Prokof’ev
      Pages 435-452
  5. Atomistic Simulations

    1. Front Matter
      Pages 491-491
    2. Wanda Andreoni, Sidney Yip
      Pages 493-497
    3. Jürg Hutter, Jan Wilhelm, Vladimir V. Rybkin, Mauro Del Ben, Joost VandeVondele
      Pages 523-543
    4. Guglielmo Mazzola, Sandro Sorella
      Pages 545-564
    5. Omar Valsson, Michele Parrinello
      Pages 621-634
    6. Matti Hellström, Jörg Behler
      Pages 661-680
  6. Long-Timescale Atomistic Simulations: Accelerated Molecular Dynamics and Adaptive Kinetic Monte Carlo

    1. Front Matter
      Pages 681-681
    2. Blas Pedro Uberuaga, Danny Perez
      Pages 683-688
    3. Vilhjálmur Ásgeirsson, Hannes Jónsson
      Pages 689-714
    4. Mickaël Trochet, Normand Mousseau, Laurent Karim Béland, Graeme Henkelman
      Pages 715-743
    5. R. J. Zamora, Danny Perez, E. Martinez, Blas Pedro Uberuaga, Arthur F. Voter
      Pages 745-772
    6. Woo Kyun Kim, Ellad B. Tadmor
      Pages 805-824
    7. Graeme Henkelman, Hannes Jónsson, Tony Lelièvre, Normand Mousseau, Arthur F. Voter
      Pages 825-834
  7. Modeling Tools for Magnetism, Magnetic Materials, and Spintronics

    1. Front Matter
      Pages 835-835
    2. Peter Elliott, Maria Stamenova, Jacopo Simoni, Sangeeta Sharma, Stefano Sanvito, Eberhard K. U. Gross
      Pages 841-866
    3. Christoph Friedrich, Mathias C. T. D. Müller, Stefan Blügel
      Pages 919-956

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 PhysicsSwiss Federal Institute of Technology – LausanneLausanneSwitzerland
  2. 2.Department of Nuclear Science and Engineering, Department of Materials Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA

Bibliographic information

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