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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).

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

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

29 Oct 2002: 20] as our NGWFs. This minimisation must be performed under the constraints of constant electron number,..

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

29 Oct 2002: The PAOs are confined within spherical regions of radius. , and vanish exactly at the region boundary [20].

29 Oct 2002: 20). where the sum runs over the reciprocal lattice vectors,. , of the FFT box (i.e., a number of plane-waves that is now independent of system size), and.

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.

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

25 Oct 2002: The curves represent approximations to the ground state solution on a real-space grid as the number of points is increased from 16 to 18 to 20, etc. ... The atomic cores are represented by norm-conserving pseudopotentials [20] and the charge density is