Horsfield, A.P.;
Bowler, D.R.;
Fisher, A.J.;
(2004)
Open-boundary Ehrenfest molecular dynamics: towards a model of current unduced heating in nanowires.
Journal of Physics: Condensed Matter
, 16
(7)
L65-L72.
10.1088/0953-8984/16/7/L03.
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Abstract
We present a time-dependent method based on the single-particle electron density matrix that allows the electronic and ionic degrees of freedom to be modelled within the Ehrenfest approximation in the presence of open boundaries. We describe a practical implementation using tight binding, and use it to investigate steady-state conduction through a single-atom device and to perform molecular dynamics. We find that in the Ehrenfest approximation an electric current allows both ionic heating and cooling to take place, depending on the bias.
| Type: | Article |
|---|---|
| Title: | Open-boundary Ehrenfest molecular dynamics: towards a model of current unduced heating in nanowires |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/0953-8984/16/7/L03 |
| Publisher version: | http://www.iop.org/EJ/abstract/0953-8984/16/7/L03/ |
| Language: | English |
| Additional information: | Letter to the editor. |
| UCL classification: | 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/460 |
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