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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).

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).

28 Oct 2002: Next: Why boron nitride polymers? Up: Material design from first Previous: Material design from first. Introduction. Recent advances in synthesis and nanofabrication technologies have dramatically broadened the range of materials that can be

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

28 Oct 2002: PACS: 71.20.Rv, 61.82.Pv, 71.15.Mb, 71.15.Hx..

28 Oct 2002: 2.22. 1.98. PBZ. Graphite. 2.20. 1.96. Graphitic BN..

31 Oct 2002: Next: Results of the calculations Up: First-principles density-functional calculations using Previous: Origin of the basis.. Density-functional calculations. The Kohn-Sham (KS) equation for an. -electron system is[. (6). where. are the KS

25 Oct 2002: Experimental values and results of the. CASTEP. plane-wave code [19], using the same pseudopotential [20] and equivalent Brillouin zone sampling are also shown.

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

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