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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

Shuji Ogata
Affiliation:
Department of Applied Sciences, Yamaguchi University, Ube 755-8611, Japan
Fuyuki Shimojo
Affiliation:
Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima 739-8521, Japan
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Louisiana State University, Baton Rouge, LA 70803-4001, U.S.A
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Louisiana State University, Baton Rouge, LA 70803-4001, U.S.A
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations, Louisiana State University, Baton Rouge, LA 70803-4001, U.S.A
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Abstract

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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2001

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