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
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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 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 |
| URI: | https://discovery.ucl.ac.uk/id/eprint/135908 |
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