Theory and Methods for Materials Modeling: An Introduction

Reference work entry


The current problems facing mankind concerning energy, health, waste, and pollution have recently begun to have a strong influence on the development of materials science and start to define its main goals. In particular, the urgent need for novel materials and for more efficient processes for their synthesis is currently driving formidable research efforts, in which modeling and computer experiments play a special role. In many scenarios, multiscale materials modeling is called for because of its ability to interrelate the descriptions of a system at various length scales – ranging from the atomic (or molecular) scale (including the description of the electronic structure) to the microscopic scale and to the mesoscopic and the macroscopic scales. This coupling is expected to enable improved predictions of microstructure evolution and thereby to lead to the development of improved materials and to improved design. However, currently, ensuring the reliability of the treatment of the system at each resolution level is still a major task for computational materials science. The Handbook of Materials Modeling (HMM) had recorded the state of the art up to 2005. The present Handbook of Materials Modeling – Methods: Theory and Modeling (MTM) presents a variety of more recent algorithms for the simulation at multiple scales and also some recent successful examples of multiscale approaches. Their explanation and critical assessment is the focus of the ten sections for which we provide here a brief survey. Moreover, we emphasize three lines of research: modeling at the mesoscale, whose critical importance has recently been recognized; multiscale simulations of complex physical and chemical processes for the diagnosis of materials behavior and as part of the synthesis protocol; and the emergence of data-driven artificial intelligence strategies.


  1. Car R, De Angelis F, Giannozzi P, Marzari N (2005) First-principles molecular dynamics. In: Yip S (ed) Handbook of materials modeling. Springer, pp 59–76Google Scholar
  2. DOE-BES (2012) US Department of Energy Basic Energy Science report from quanta to the continuum: opportunities for mesoscale science.
  3. Konings RJM (ed) (2012) Comprehensive nuclear materials. Elsevier, AmsterdamGoogle Scholar
  4. Louie S, Rubio A (2005) Quasiparticle and optical properties of solids and nanostructures: the GW-BSE approach. In: Yip S (ed) Handbook of materials modeling. Springer, pp 215–240Google Scholar
  5. MGIGC (2011) Materials Genome Initiative for Global Competitiveness.
  6. Moghadam PZ, Rogge SMJ, Li A, Chow C-M, Wieme J, Moharrami N, Aragones-Anglada M, Conduit G, Gomez- Gualdron DA, Van Speybroeck V, Fairen-Jimenez D (2019) Structure-mechanical stability relations of metal-organic frameworks via machine learning. Matter 1:219Google Scholar
  7. NRC (2008) National Research Council report on integrated computational materials engineering: a trans- formational discipline for improved competitiveness and national security.
  8. PITAC (2005) President’s Information Technology Advisory Committee report on computational science: ensuring America’s competitiveness. Available via
  9. SBES (2006) Report of the National Science Foundation Blue Ribbon Panel on simulation-based engineering science: revolutionizing engineering science through simulation.
  10. Schwaller P, Gaudin T, Lányi D, Bekas C, Laino T (2018) “Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models. Chem Sci 9:6091CrossRefGoogle Scholar
  11. Uberuaga BP, Montalenti F, Germann TC, Voter AF (2005) Accelerated molecular dynamics methods. In: Yip S (ed) Handbook of materials modeling. Springer, pp 629–648Google Scholar
  12. WTEC (2009) World Technology Evaluation Center-panel report on international assessment of research and development in simulation-based engineering and science.
  13. Yip S, Short MP (2013) Multiscale materials modelling at the mesoscale. Nat Mater 12:774ADSCrossRefGoogle Scholar

Copyright information

© Springer Nature Switzerland AG 2020

Authors and Affiliations

  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

Personalised recommendations