A multiscale modelling of naphthalocyanine-based molecular switch

Abstract

Ab initio simulations aimed at modelling and interpreting STM induced molecular isomerization of naphthalocyanine molecule are presented. Free energy profile, reaction path and activation energies were obtained using the metadynamics method in the frame of Car-Parrinello Molecular Dynamics (CPMD). We propose a multiscale model of the molecular switch process, based on the Ehrenfest Molecular Dynamics and on the knowledge of the electronic excited states as computed from ab initio calculations. The time evolution of the electronic density during the switch process induced by an external bias potential is calculated exploiting the multiscale model. Simulations were performed on IBM Blue Gene/P supercomputer at Moscow State University.