Computational techniques

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

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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.
Original languageEnglish
Title of host publicationComputational Approaches to Energy Materials
EditorsAron Walsh, Alexey A Sokol, C Richard A Catlow
Place of PublicationChichester
PublisherJohn Wiley & Sons
ISBN (Print)9781119950936
DOIs
Publication statusPublished - 17 May 2013

Fingerprint

Ions
Atoms
Defect structures
Mechanics
Molecules
Electrons

Keywords

  • Energy

Cite this

Catlow, C. R. A., Sokol, A. A., & Walsh, A. (2013). Computational techniques. In A. Walsh, A. A. Sokol, & C. R. A. Catlow (Eds.), Computational Approaches to Energy Materials Chichester: John Wiley & Sons. https://doi.org/10.1002/9781118551462.ch1

Computational techniques. / Catlow, C. Richard A.; Sokol, Alexey A.; Walsh, Aron.

Computational Approaches to Energy Materials. ed. / Aron Walsh; Alexey A Sokol; C Richard A Catlow. Chichester : John Wiley & Sons, 2013.

Research output: Chapter in Book/Report/Conference proceedingChapter

Catlow, CRA, Sokol, AA & Walsh, A 2013, Computational techniques. in A Walsh, AA Sokol & CRA Catlow (eds), Computational Approaches to Energy Materials. John Wiley & Sons, Chichester. https://doi.org/10.1002/9781118551462.ch1
Catlow CRA, Sokol AA, Walsh A. Computational techniques. In Walsh A, Sokol AA, Catlow CRA, editors, Computational Approaches to Energy Materials. Chichester: John Wiley & Sons. 2013 https://doi.org/10.1002/9781118551462.ch1
Catlow, C. Richard A. ; Sokol, Alexey A. ; Walsh, Aron. / Computational techniques. Computational Approaches to Energy Materials. editor / Aron Walsh ; Alexey A Sokol ; C Richard A Catlow. Chichester : John Wiley & Sons, 2013.
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