Computational Techniques

Richard R.A.C. Catlow, Alexey A. Sokol, Aron Walsh

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review


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. This edition first published 2013

Original languageEnglish
Title of host publicationComputational Approaches to Energy Materials
PublisherJohn Wiley and Sons
Number of pages28
ISBN (Print)9781119950936
StatePublished - 25 Apr 2013


  • Atomistic simulations
  • Computational techniques
  • Electronic structure techniques
  • Multiscale approaches
  • Point-defect simulations


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