UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

Correlated electron-ion dynamics in metallic systems

Horsfield, AP; Finnis, M; Foulkes, M; LePage, J; Mason, D; Race, C; Sutton, AP; ... Sanchez, CG; + view all (2008) Correlated electron-ion dynamics in metallic systems. In: Computational Materials Science. (pp. 16 - 20). Elsevier Science BV Green open access

[img]
Preview
PDF
135908.pdf

Download (403kB)

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. (C) 2008 Elsevier B.V. All rights reserved.

Type: Proceedings paper
Title: Correlated electron-ion dynamics in metallic systems
Event: Symposium on Frontiers in Computational Materials Science held at the International Conference on Materials for Advanced Technologies
Location: Singapore, SINGAPORE
Dates: 2007-07-01 - 2007-07-06
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.commatsci.2008.01.055
Publisher version: http://dx.doi.org/10.1016/j.commatsci.2008.01.055
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012
Keywords: Non-adiabatic, Molecular dynamics, Metals, Ehrenfest, MOLECULAR-DYNAMICS, NANOSCALE CONDUCTORS, POWER DISSIPATION, MODEL, TRANSITIONS, EHRENFEST
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/135908
Downloads since deposit
141Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item