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31 Oct 2002: Next: About this document. Up: First-principles density-functional calculations using Previous: Acknowledgement. Bibliography. S. F. Boys, Proc. R. Soc. London, Ser. A 200, 542 (1950). O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989).

11 Jul 2000: Phys. Lett. 276 (1997) 133. 20.

25 Oct 2002: CASTEP. is available from Molecular Simulations. 20.

10 Feb 2004: Phys. Rev. B 55 (20), 13485 (1997). 18. ... total-energy pseudopotential calculations. Comput. Phys. Commun. 102 (1-3), 17 (1997). 20.

28 Oct 2002: Rev. B 51 9668. 20.

25 Oct 2002: C. Payne, Phys. Rev. B 66, 035119 (2002). 20.

31 Oct 2002: 20). We choose to carry out the total energy minimisation in two nested loops, in a fashion similar to the ensemble DFT method of Marzari et al. ... but we also impose the electron number and idempotency constraints (19) and (20).

31 Oct 2002: 72, 1240 (1994). 20.

29 Oct 2002: Rev. B 44 (1991) 13063. 20.

22 Sep 1999: 19). (20). where. (21). For the case when. , we note that since the integrand in equation (17) must still only have a simple pole at.