Hybrid Electronic-density-functional/molecular-dynamics Simulation on Parallel Computers: Oxidation of Si Surface
説明
<jats:title>Abstract</jats:title><jats:p>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.</jats:p>
収録刊行物
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- MRS Proceedings
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MRS Proceedings 653 2000-01-01
Springer Science and Business Media LLC