Non-equilibrium Born-Oppenheimer potential energy surfaces for molecular wires

Abstract

We present a method for computing non-equilibrium, current-dependent Born-Oppenheimer potential energy surfaces for molecular wires. Calculations are performed for polyacetylene wire described by tight-binding model with electron-phonon interactions. We find that dimerization of the polyacetylene wire is amplified by electric current flow. We show that the boundary between transparent and opaque black states of the wire is blue-shifted by current.