Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 138, Issue 2, Pages 143-154Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(01)00203-X
Keywords
hybrid simulation; finite-element method; density-functional theory; molecular dynamics; parallel computation
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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.
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