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

A hybrid simulation approach is developed to study chemical reactions coupl ed with long-range mechanical phenomena in materials. The finite-element me thod for continuum mechanics is coupled with the molecular dynamics method for an atop-is system that embeds a cluster of atoms described quantum-mech anically with the electronic density-functional method based on real-space multigrids. The hybrid simulation approach is implemented on parallel compu ters 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 simulatio n of oxidation of Si(111) surface demonstrates seamless coupling of the con tinuum region with the classical and the quantum atomic regions. (C) 2001 E lsevier Science B.V All rights reserved.