Dynamical simulation of inelastic quantum transport

E. J. MCENIRY; D. R. BOWLER; D. DUNDAS; A. P. HORSFIELD; C. G. SANCHEZ; T. N. TODOROV

JOURNAL OF PHYSICS CONDENSED MATTER

Institute of Physics

Año: 2007 vol. 19 p. 196201 - 196224

0953-8984

A method for correlated quantum electron–ion dynamics is combined with a method for electronic open boundaries to simulate in real time the heating, and eventual equilibration at an elevated vibrational energy, of a quantum ion under current flow in an atomic wire, together with the response of the current to the ionic heating. The method can also be used to extract inelastic current–voltage corrections under steady-state conditions. However, in its present form the open-boundary method contains an approximation that limits the resolution of current–voltage features. The results of the simulations are tested against analytical results from scattering theory. Directions for the improvement of the method are summarized at the end.