Author/Authors :
Horsfield، نويسنده , , A.P. and Finnis، نويسنده , , M. J. Foulkes and J. Spink، نويسنده , , M. and LePage، نويسنده , , J. and Mason، نويسنده , , D. and Race، نويسنده , , C. and Sutton، نويسنده , , A.P. and Bowler، نويسنده , , D.R and Fisher، نويسنده , , A.J. and Miranda، نويسنده , , R. and Stella، نويسنده , , L. and Stoneham، نويسنده , , A.M. and Dundas، نويسنده , , D. and McEniry، نويسنده , , E. and Todorov، نويسنده , , T.N. and Sلnchez، نويسنده , , C.G، نويسنده ,
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.
Keywords :
Molecular dynamics , 72.15.?v , Metals , Ehrenfest , 71.15.Pd , Non-adiabatic
