%0 Journal Article
%@ 0953-8984
%A Horsfield, A.P.
%A Bowler, D.R.
%A Fisher, A.J.
%D 2004
%F discovery:460
%J Journal of Physics: Condensed Matter
%N 7
%P L65-L72
%T Open-boundary Ehrenfest molecular dynamics: towards a model of current unduced heating in nanowires
%U https://discovery.ucl.ac.uk/id/eprint/460/
%V 16
%X 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.
%Z Letter to the editor.