Correlated electron-ion dynamics in metallic systems
- Horsfield, A.P.
- Finnis, M.
- Foulkes, M.
- LePage, J.
- Mason, D.
- Race, C.
- Sutton, A.P.
- Bowler, D.R.
- Fisher, A.J.
- Miranda, R.
- Stella, L.
- Stoneham, A.M.
- Dundas, D.
- McEniry, E.
- Todorov, T.N.
- Sánchez, C.G.
DOIAbstract
AbstractIn 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
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