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Hybrid Electronic-density-functional/molecular-dynamics Simulation on Parallel Computers: Oxidation of Si Surface
Published online by Cambridge University Press: 21 March 2011
A hybrid quantum mechanical/molecular dynamics simulation scheme is developed by embedding a quantum mechanical system described by the real-space density-functional theory in a classical system of atoms interacting via an empirical interatomic potential. A novel scaled position method for handshake atoms coupling the quantum and the classical systems is introduced. Hybrid simulation run for oxidation of Si (100) surface is performed to demonstrate seamless coupling of the quantum and the classical systems.
- Research Article
- MRS Online Proceedings Library (OPL) , Volume 653: Symposium Z – Multiscale Modeling of Materials-2000 , 2000 , Z6.5.1
- Copyright © Materials Research Society 2001