Skip to main content Accessibility help
×
Home

Hybrid Electronic-density-functional/molecular-dynamics Simulation on Parallel Computers: Oxidation of Si Surface

  • Shuji Ogata (a1), Fuyuki Shimojo (a2), Aiichiro Nakano (a3), Priya Vashishta (a3) and Rajiv K. Kalia (a3)...

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.

Copyright

References

Hide All
1. Warshel, A. and Levitt, M., J. Mol. Biol. 103, 227 (1976).
2. Svensson, M., Hymbel, S., Froese, R. D.F., Matsubara, T., Sieber, S., and Morokuma, K., J. Comp. Chem. 100, 19357 (1996).
3. Eichler, U., Kölmel, C. M., and Sauer, J., J. Comp. Chem. 18, 463 (1996).
4. Dapprich, S., Komäromi, I., Byun, K. S., Morokuma, K., and Frisch, M.J., J. Mol. Struc. (Theochem) 461–462, 1 (1999).
5. Broughton, J.Q., Abraham, F.F., Bernstein, N., and Kaxiras, E., Phys. Rev. B 60, 2391 (1999).
6. Hoenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).10.1103/PhysRev.136.B864
7. See, e.g., Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., and Joannopoulos, J.D., Rev. Mod. Phys. 64, 1045 (1992).
8. Troullier, N. and Martins, J.L., Phys. Rev. B 43, 1993 (1991).
9. Chelikowsky, J.R., Troullier, N., and Saad, Y., Phys. Rev. Lett. 72, 1240 (1994).
10. Briggs, E.L., Sullivan, D.J., and Bernholc, J., Phys. Rev. B 54, 14362 (1996).
11. Brandt, A., Math. Comp. 31, 333 (1977).
12. Ogata, S., Shimojo, F., Nakano, A., Vashishta, P., and Kalia, R.K., Comp. Phys. Comm., in press
13. Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).
14. Shimojo, F., Campbell, T.J., Kalia, R.K., Nakano, A., Ogata, S., Vashishta, P., and Tsuruta, K., Future Generation Comp. Sys., accepted for publication.
15. Kresse, G. and Furthmüller, J., Phys. Rev. B 54, 11168 (1996).
16. Gropp, W., Lusk, E., and Skjellum, A., Using MPI (MIT Press, Cambridge, 1994).
17. Nakano, A., Kalia, R. K., and Vashishta, P., Comp. Phys. Comm. 83, 197 (1994; A. Nakano, Concurrency: Practice and Experience 11, 343 (1999).
18. Allen, M.P. and Tildesley, D., Computer Simulation of Liquids (Clarendon, Oxford, 1987).
19. Stillinger, F.H. and Weber, T.A., Phys. Rev. B 31, 5262 (1985).
20. Khor, K.E. and Sarma, S. Das, Phys. Rev. B 36, 7733 (1987).10.1103/PhysRevB.36.7733

Hybrid Electronic-density-functional/molecular-dynamics Simulation on Parallel Computers: Oxidation of Si Surface

  • Shuji Ogata (a1), Fuyuki Shimojo (a2), Aiichiro Nakano (a3), Priya Vashishta (a3) and Rajiv K. Kalia (a3)...

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed