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

ELSEVIER SCIENCE BV

Año: 2008 vol. 44 p. 16 - 16

span style="WIDOWS: 2; TEXT-TRANSFORM: none; TEXT-INDENT: 0px; BORDER-COLLAPSE: separate; FONT: medium ´Times New Roman´; WHITE-SPACE: normal; ORPHANS: 2; LETTER-SPACING: normal; COLOR: rgb(0,0,0); WORD-SPACING: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px" class="Apple-style-span">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