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 coupled with long-range mechanical phenomena in materials. The finite-element method for continuum mechanics is coupled with the molecular dynamics method for an atop-is 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. (C) 2001 Elsevier Science B.V All rights reserved.
parallel computation hybrid simulation finite-element method molecular dynamics density-functional theory