Molecular conduction: do time-dependent simulations tell you more than the Landauer approach?
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.
Sánchez
Cristián G
CG
Unidad de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Córdoba, Argentina. cgsanchez@fcq.unc.edu.ar
Stamenova
Maria
M
Sanvito
Stefano
S
Bowler
D R
DR
Horsfield
Andrew P
AP
Todorov
Tchavdar N
TN