INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
Molecular conduction: do time-dependent simulations tell you more than the Landauer approach?
Autor/es:
C. G. SÁNCHEZ; M. STAMENOVA; D. R. BOWLER; A. P. HORSFIELD; S. SANVITO; T. N. TODOROV
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
The American Institute of Physics
Referencias:
Año: 2006 vol. 124 p. 214708 - 214708
ISSN:
0021-9606
Resumen:
A dynamical method for simulating steady-state conduction in atomic and molecular wires is presented which is both computationally and conceptually simple. The method is tested by calculating the current-voltage spectrum of a simple diatomic molecular junction, for which the static Landauer approach produces multiple steady-state solutions. The dynamical method quantitatively reproduces the static results and provides information on the stability of the different solutions.