%A A.P. Horsfield
%A D.R. Bowler
%A A.J. Fisher
%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.
%J Journal of Physics: Condensed Matter
%T Open-boundary Ehrenfest molecular dynamics: towards a model of current unduced heating in nanowires
%O Letter to the editor.
%D 2004
%N 7
%V 16
%P L65-L72
%L discovery460