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Bibliography

1
Hohenberg P. and Kohn W., Phys. Rev. 136, 864 (1964); Kohn W. and Sham L. J., ibid. 140, 1133 (1965).

2
Ismail-Beigi S. and Arias T. (unpublished).

3
McWeeny R., Rev. Mod. Phys. 32, 335 (1960).

4
Li X.-P., Nunes R. W. and Vanderbilt D., Phys. Rev. B 47, 10891 (1993); Daw M. S., ibid. 47, 10895 (1993); Hernández E., Gillan M. J. and Goringe C. M., ibid. 53, 7147 (1996); Daniels A. D., Millam J. M. and Scuseria G. E., J. Chem. Phys. 107, 425 (1997).

5
Kohn W., Phys. Rev. Lett. 76, 3168 (1996).

6
Janak J. F., Phys. Rev. B 18, 7165 (1978).

7
Haynes P. D. and Payne M. C. (unpublished).

8
Gill P. E., Murray W. and Wright M. H., Practical Optimization (Academic, London, 1981).

9
Stich I., Car R., Parrinello M. and Baroni S., Phys. Rev. B 39, 4997 (1989); Teter M. P., Payne M. C. and Allan D. C., ibid. 40, 12255 (1989); Gillan M. J., J. Phys.: Condens. Matter 1, 689 (1989).

10
Press W. H., Teukolsky S. A., Vetterling W. T. and Flannery B. P., in Numerical Recipes (Cambridge University, England, 2nd Ed., 1994) pp. 418ff.

11
Car R. and Parrinello M., Phys. Rev. Lett. 55, 2471 (1985).

12
Kirkpatrick S., Gelatt C. D. and Vecchi M. P., Science 220, 671 (1983).

13
Metropolis N. et al., J. Chem. Phys. 21, 1087 (1953).

14
Haynes P. D. and Payne M. C., Comp. Phys. Comm. 102, 17 (1997).



Peter Haynes