Correlated electron-ion dynamics in metallic systems

A. P. HORSFIELD; M. W. FINNIS; M. FOULKES; J. LEPAGE; D. MASON; C. RACE; A. P. SUTTON; D. R. BOWLER; A. J. FISHER; R. MIRANDA; L. STELLA; A. M. STONEHAM; D. DUNDAS; E. J. MCENIRY; T. N. TODOROV; C. G. SANCHEZ

COMPUTATIONAL MATERIALS SCIENCE

ELSEVIER SCIENCE BV

Año: 2008 vol. 44 p. 16 - 20

0927-0256

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.