Correlated electron-ion dynamics in metallic systems

A.P. Horsfield, Michael Finnis, M. Foulkes, J. LePage, D. Mason, C. Race, A.P. Sutton, D.R. Bowler, A.J. Fisher, R. Miranda, Lorenzo Stella, A.M. Stoneham, Daniel Dundas, Eunan McEniry, Tchavdar N. Todorov, C.G. Sanchez

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

In this paper we briefly discuss the problem of simulating non-adiabatic processes in systems that are usefully modelled using molecular dynamics. In particular we address the problems associated with metals, and describe two methods that can be applied: the Ehrenfest approximation and correlated electron-ion dynamics (CEID). The Ehrenfest approximation is used to successfully describe the friction force experienced by an energetic particle passing through a crystal, but is unable to describe the heating of a wire by an electric current. CEID restores the proper heating.
Original languageEnglish
Pages (from-to)16-20
Number of pages5
JournalComputational Materials Science
Volume44
Issue number1
DOIs
Publication statusPublished - Nov 2008
EventInternational Conference on Materials for Advanced Technologies - Suntec Signapore International Convention & Exhibition Centre, Singapore
Duration: 01 Jul 200706 Jul 2007

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

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