TY  - JOUR
ID  - discovery460
A1  - Horsfield, A.P.
A1  - Bowler, D.R.
A1  - Fisher, A.J.
EP  - L72
TI  - Open-boundary Ehrenfest molecular dynamics: towards a model of current unduced heating in nanowires
IS  - 7
VL  - 16
N2  - 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.
AV  - public
JF  - Journal of Physics: Condensed Matter
N1  - Letter to the editor.
UR  - http://www.iop.org/EJ/abstract/0953-8984/16/7/L03/
Y1  - 2004/02//
SP  - L65
SN  - 0953-8984
ER  -