Multiscale modeling and related hybrid approaches

Abstract

The general representation about the multiscale modeling and related approaches is briefly reported. The hybrid schemes for coupling between quantum mechanics and molecular mechanics subsystem are introduced and reviewed focusing on recent progress involving the density functional theory based formalism and the methodology of scaled position method as well as scaled position link atom method. The hybrid approaches have important theoretical sense and application potential, especially, for the fields of materials science. Concurrently the hybrid energy density method – density functional-based is also reported, which is from our recent works. Finally, the look into future is briefly presented.