Bibliography

1

P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).

2

W. Kohn and L. J. Sham, Phys. Rev. 140, 1133 (1965).

3

X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993); M. S. Daw, Phys. Rev. B 47, 10895 (1993).

4

S. Ismail-Beigi and T. Arias (unpublished).

5

L.-W. Wang and M. P. Teter, Phys. Rev. B 46, 12798 (1992); G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); F. Mauri and G. Galli, ibid. 50, 4316 (1994); P. Ordejón, D. A. Drabold, R. M. Martin, and M. P. Grumbach, ibid. 51, 1456 (1995); J. Kim, F. Mauri, and G. Galli, ibid. 52, 1640 (1995).

6

E. Hernández and M. J. Gillan, Phys. Rev. B 51, 10157 (1995); E. Hernández, M. J. Gillan, and C. M. Goringe, ibid. 53, 7147 (1996).

7

S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); S. Goedecker and M. Teter, Phys. Rev. B 51, 9455 (1995); U. Stephan and D. A. Drabold, ibid. 57, 6391 (1998).

8

G. Galli, Current Opinion in Solid State & Materials Science 1, 864 (1996).

9

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

10

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

11

The penalty-functional is minimal for all idempotent DMs (which can describe both ground- and excited states of the fictitious KS system) but in a fully self-consistent calculation, the total functional is only minimal for ground-states, only one of which obeys (3).

12

P. D. Haynes and M. C. Payne (unpublished).

13

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

14

M. Teter, Phys. Rev. B 48, 5031 (1993).

15

S. Goedecker (unpublished).

16

D. R. Bowler and M. J. Gillan (unpublished).

17

N. Marzari, D. Vanderbilt, and M. C. Payne, Phys. Rev. Lett. 79, 1337 (1997).

18

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

19

M. C. Payne et al., Rev. Mod. Phys. 64, 1045 (1992). CASTEP is available from Molecular Simulations.

20

N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).

21

M. J. Gillan, J. Phys.: Condens. Matter 1, 689 (1989).

22

C. M. Goringe, E. Hernández, M. J. Gillan, and I. J. Bush, Comp. Phys. Comm. 102, 1 (1997).