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1. Computational Techniques

  1. Aron Walsh3,
  2. Alexey A. Sokol4 and
  3. C. Richard A. Catlow5
  1. C. Richard A. Catlow1,
  2. Alexey A. Sokol1 and
  3. Aron Walsh2

Published Online: 25 APR 2013

DOI: 10.1002/9781118551462.ch1

Computational Approaches to Energy Materials

Computational Approaches to Energy Materials

How to Cite

Catlow, C. R. A., Sokol, A. A. and Walsh, A. (2013) Computational Techniques, in Computational Approaches to Energy Materials (eds A. Walsh, A. A. Sokol and C. R. A. Catlow), John Wiley & Sons Ltd, Oxford, UK. doi: 10.1002/9781118551462.ch1

Editor Information

  1. 3

    Department of Chemistry, University of Bath, UK

  2. 4

    Department of Chemistry, University College London, UK

  3. 5

    Department of Chemistry, University College London, UK

Author Information

  1. 1

    Department of Chemistry, University College London, London, UK

  2. 2

    Department of Chemistry, University of Bath, Bath, UK

Publication History

  1. Published Online: 25 APR 2013
  2. Published Print: 14 APR 2013

ISBN Information

Print ISBN: 9781119950936

Online ISBN: 9781118551462

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Keywords:

  • atomistic simulations;
  • computational techniques;
  • electronic structure techniques;
  • multiscale approaches;
  • point-defect simulations

Summary

This chapter introduces fundamental computational approaches and ideas to energy materials. These can be divided into two main streams: one dealing with the motion of atoms or ions described at a simplified level of theory and another focusing on electrons. The modeling framework, which covers both streams, is outlined. The atomistic simulation techniques discussed in the chapter are concerned with describing the energy landscape of individual atoms or ions, where classical mechanics can be usefully employed as the first successful approximation. Multiscale approaches could be the method of choice if one is interested in large molecules, inhomogeneous solids, complex environments or geometrical arrangements, systems that are far away from equilibrium or have particularly long evolution times. One of the principal objectives of atomistic simulations is to derive an accurate and coherent approach to the prediction of defect structure, energetics and properties. Two of the most widely employed methods are outlined.