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Efficient AB Initio Tight Binding

Published online by Cambridge University Press:  10 February 2011

Andrew Horsfield  and
Steven David Kenny
Andrew Horsfield
Affiliation:
Fujitsu European Centre for Information Technology, 2 Longwalk Road, Stockley Park, Uxbridge, UK
Steven David Kenny
Affiliation:
University of Oxford, Department of Materials, Parks Road, Oxford 0X1 3PH, UK
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Abstract

Tight binding is often seen as a middle ground method, lying between accurate ab iniiio methods, and fast empirical potential methods. The challenge is to make tight binding both as fast and as accurate as possible. One way to achieve this is to take established ab initio methods, and apply systematic approximations and efficient numerical techniques to obtain the greatest possible speed. A recently developed method, employing this approach, is described results presented for silicon, and recent developments (including fully self-consistent extensions) are reported.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 57
Copyright
Copyright © Materials Research Society 1998

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References

REFERENCES

1. Pettifor, D., Bonding and Structure of Molecules and Solids, (Clarendon Press, Oxford, 1985)Google Scholar
2. Godwin, P. D., Horsfield, A. P., Pettifor, D. G., and Sutton, A. P., Phys. Rev. B 54, 15776 (1996)Google Scholar
3. Horsfield, A. P., Godwin, P. D., Pettifor, D. G. and Sutton, A. P., Phys. Rev. B 54, 15773 (1996)Google Scholar
4. Andersen, O. K. and Jepsen, O., Phys. Rev. Lett. 53, 2571 (1984)Google Scholar
5. Sankey, O. F. and Niklewski, D. J., Phys. Rev. B 40, 3979 (1989)Google Scholar
6. Harris, J., Phys. Rev. B 31, 1770 (1985)Google Scholar
7. Foulkes, W. M. C., Ph.D. Thesis, University of Cambridge (1987)Google Scholar
8. Lin, Z. and Harris, J., J. Phys.: Condense. Matter 4, 1055 (1992)Google Scholar
9. Stokbro, K., Chetty, N., Jacobsen, K. W. and Norskov, J. K., Phys. Rev. B 50, 10727 (1994)Google Scholar
10. Porezag, D., Frauenheim, Th., Kohler, Th., Seifert, G. and Kaschner, R., Phys. Rev. B 51, 12947 (1995)Google Scholar
11. Horsfield, A. P., Phys. Rev. B 56, 6594 (1997)Google Scholar
12. Boys, S. F., Proc. Royal. Soc. A200, 542 (1950)Google Scholar
13. Goedecker, S., Teter, M., Hutter, J., Phys. Rev. B 54, 1703 (1996)Google Scholar
14. Ordejon, P., Artacho, E. and Soler, J. M., Phys. Rev. B 53, 10441 (1996)Google Scholar
15. Sanchez-Portal, D., Ordejon, P., Artacho, E. and Soler, J. M., To be published Google Scholar
16. Allan, D., Private Communication (1997)Google Scholar