Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers Original Research Article

A hybrid simulation approach is developed to study chemical reactions coupled with long-range mechanical phenomena in materials. The finite-element method for continuum mechanics is coupled with the molecular dynamics method for an atomic system that embeds a cluster of atoms described quantum-mechanically with the electronic density-functional method based on real-space multigrids. The hybrid simulation approach is implemented on parallel computers using both task and spatial decompositions. Additive hybridization and unified finite-element/molecular-dynamics schemes allow scalable parallel implementation and rapid code development, respectively. A hybrid simulation of oxidation of Si(111) surface demonstrates seamless coupling of the continuum region with the classical and the quantum atomic regions.