### Abstract

Original language | English |
---|---|

Title of host publication | Computational Approaches to Energy Materials |

Editors | Aron Walsh, Alexey A Sokol, C Richard A Catlow |

Place of Publication | Chichester |

Publisher | John Wiley & Sons |

ISBN (Print) | 9781119950936 |

DOIs | |

Publication status | Published - 17 May 2013 |

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### Keywords

- Energy

### Cite this

*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.

Research output: Chapter in Book/Report/Conference proceeding › Chapter

*Computational Approaches to Energy Materials.*John Wiley & Sons, Chichester. https://doi.org/10.1002/9781118551462.ch1

}

TY - CHAP

T1 - Computational techniques

AU - Catlow, C. Richard A.

AU - Sokol, Alexey A.

AU - Walsh, Aron

PY - 2013/5/17

Y1 - 2013/5/17

N2 - 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.

AB - 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.

KW - Energy

UR - http://www.wiley.com/WileyCDA/WileyTitle/productCd-1119950937.html

UR - http://dx.doi.org/10.1002/9781118551462.ch1

U2 - 10.1002/9781118551462.ch1

DO - 10.1002/9781118551462.ch1

M3 - Chapter

SN - 9781119950936

BT - Computational Approaches to Energy Materials

A2 - Walsh, Aron

A2 - Sokol, Alexey A

A2 - Catlow, C Richard A

PB - John Wiley & Sons

CY - Chichester

ER -