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.
Similar content being viewed by others
Rerefences
A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
M. Svensson, S. Hymbel, R. D.F. Froese, T. Matsubara, S. Sieber, and K. Morokuma, J. Comp. Chem. 100, 19357 (1996).
U. Eichler, C. M. Kölmel, and J. Sauer, J. Comp. Chem. 18, 463 (1996).
S. Dapprich, I. Komäromi, K. S. Byun, K. Morokuma, and M.J. Frisch, J. Mol. Struc. (Theochem) 461-462, 1 (1999).
J.Q. Broughton, F.F. Abraham, N. Bernstein, and E. Kaxiras, Phys. Rev. B 60, 2391 (1999).
P. Hoenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
See, e.g., M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991).
J.R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994).
E.L. Briggs, D.J. Sullivan, and J. Bernholc, Phys. Rev. B 54, 14362 (1996).
A. Brandt, Math. Comp. 31, 333 (1977).
S. Ogata, F. Shimojo, A. Nakano, P. Vashishta, and R.K. Kalia, Comp. Phys. Comm., in press
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
F. Shimojo, T.J. Campbell, R.K. Kalia, A. Nakano, S. Ogata, P. Vashishta, and K. Tsuruta, Future Generation Comp. Sys., accepted for publication.
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11168 (1996).
W. Gropp, E. Lusk, and A. Skjellum, Using MPI (MIT Press, Cambridge, 1994).
A. Nakano, R. K. Kalia, and P. Vashishta, Comp. Phys. Comm. 83, 197 (1994; A. Nakano, Concurrency: Practice and Experience 11, 343 (1999).
M.P. Allen and D. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1985).
K.E. Khor and S. Das Sarma, Phys. Rev. B 36, 7733 (1987).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Ogata, S., Shimojo, F., Nakano, A. et al. Hybrid Electronic-density-functional/molecular-dynamics Simulation on Parallel Computers: Oxidation of Si Surface. MRS Online Proceedings Library 653, 651 (2000). https://doi.org/10.1557/PROC-653-Z6.5
Published:
DOI: https://doi.org/10.1557/PROC-653-Z6.5