Hostname: page-component-7b7567c8c-fvjsw Total loading time: 0 Render date: 2026-11-14T20:34:58.539Z Has data issue: false hasContentIssue false
  • English
  • Français

Large Scale Quantum Simulations Using Tight-Binding Hamiltonians and Linear Scaling Methods

Published online by Cambridge University Press:  10 February 2011

Giulia Galli,
Jeongnim Kim,
Andrew Canning and
Rainer Raerle
Giulia Galli
Affiliation:
Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, 1015 Lausanne, Switzerland, galli@irrma.epfl.ch
Jeongnim Kim
Affiliation:
Department of Physics, The Ohio State University, Columbus OH 43210.
Andrew Canning
Affiliation:
NERSC, Lawrence Berkeley Laboratory, Berkeley CA94720.
Rainer Raerle
Affiliation:
Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, 1015 Lausanne, Switzerland, galli@irrma.epfl.ch
Get access

Abstract

We describe linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations, which are based on an orbital formulation of the electronic problem. In particular, we discuss some open problems which need to be addressed to improve the performances of these methods, and briefly review some applications to carbon and silicon systems, within a Tight-Binding framework.

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

REFERENCES

1. For a review see, e.g., Galli, G. and Pasquarello, A., in Computer Simulation in Chemical Physics, Edited by Allen, M.P. and Tildesley, D.J., p. 261, Kluwer, Dordrecht (1993), andGoogle Scholar
Payne, M. C, Teter, M. P., Allan, D. C., Arias, T. A. and Joannopoulos, J. D., Rev. Mod. Phys. 64, 1045 (1993).Google Scholar
2. For a review see, e.g., Galli, G., Current Opinion in Solid State and Material Science vol. 1 6, 864 (1996).Google Scholar
3. Lee, T.S., York, D.M. and Yang, W., J. Chem. Phys. 105, 2744 (1996).Google Scholar
4. Canning, A., Galli, G. and Kim, J., Phys. Rev. Lett. 78, 4442 (1997).Google Scholar
5. Kim, J., Galii, G., Wilkins, J. and Canning, A., J. Chem. Phys. 1997 (in press).Google Scholar
6. Kim, J., Wilkins, J. W., Khan, F. S. and Canning, A., Phys. Rev. B 55, 16186 (1997).Google Scholar
7. Bennetto, J., Nunes, R. W. and Vanderbilt, D., Phys. Rev. Lett. 79, 245 (1997).Google Scholar
8. Ordejón, P., Artacho, E. and Soler, J. M., Phys. Rev. B 53, R10441 (1996).Google Scholar
9. Mauri, F., Galli, G. Phys. Rev. B 50, 4316 (1994).Google Scholar
10. Kim, J., Mauri, F., Galli, G., Phys. Rev. B 52, 1640 (1995).Google Scholar
11. Ordejón, P., Drabold, D., Martin, R. and Grunbach, M., Phys. Rev. B 51, 1456 (1995).Google Scholar
12. Baroni, S. and Giannozzi, P., Europhys. Lett. 17, 547 (1991).Google Scholar
13. Aoki, M., Phys. Rev. Lett. 71, 3842 (1993).Google Scholar
14. Li, X.-P., Nunes, R., and Vanderbilt, D., Phys. Rev. B 47, 10891 (1993);Google Scholar
Daw, M. S., Phys. Rev. B 47, 10895 (1993).Google Scholar
15. Goedecker, S., and Colombo, L., Phys. Rev. Lett. 73, 122 (1994).Google Scholar
16. Hernandez, E., Gillan, M.J., and Goringe, C.M., Physical Review B 53, 7147 (1996).Google Scholar
17. Kohn, W., Phys. Rev. Lett. 76, 3168 (1996).Google Scholar
18. Foley, M. and Madden, P. A. Phys. Rev. B 53, 10589 (1996) and references therein.Google Scholar
19. Galli, G. and Parrinello, M., Phys. Rev. Lett. 69, 3547 (1992).Google Scholar
20. Kim, J., Mauri, F. and Galli, G., unpublished.Google Scholar
21. Qiu, S.-Y., Wang, C.Z., and Chan, C.T., Journal of Physics. Condensed Matter 6, 9153 (1994).Google Scholar
22. Kohn, W., Phys. Rev. 115, 809 (1959).Google Scholar
23. Elstner, M., Galli, G. and Suhai, S., unpublished;Google Scholar
Elstner, M., Suhai, S. and Galli, G., Physica D 1997 (in press).Google Scholar
24. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
25. Mauri, F., Galli, G., and Car, R., Phys. Rev. B 47, 9973 (1993).Google Scholar
26. Xu, C. et al., J. Phys. Condensed Matter 4, 6047 (1992).Google Scholar
27. (a) Galli, G. and Mauri, F., Phys. Rev. Lett. 73, 3471 (1994);Google Scholar
(b) Galli, G., Canning, A. and Mauri, F., in “Materials Modelling and Design”, Eds. Kumar, Vijay, Sengupta, Surajit and Raj, Baldev, “Springer Proceedings in Physics” (Springer Verlag, Heidelberg, 1997).Google Scholar
28. Canning, A., Galli, C., Mauri, F., De Vita, A. and Car, R., Comp. Phys. Comm. 94, 89 (1996).Google Scholar
29. Ito, S., Ordejdn, P., Martin, R. M., Comp. Phys. Comm. 88, 173 (1995).Google Scholar
30. Miider, K. A., Wang, L.-W. and Zunger, A., Phys. Rev. Lett. 74, 2555 (1995) and references therein.Google Scholar