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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).

1 Nov 2002: 104.5. 13.2. 3.00. 5.445. 0.93. 97.0. 5.1. 3.20. 5.453. 1.08. 89.8. ... 111.4. 20.7. 3.20. 5.385. 0.19. 96.2. 4.2..

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

28 Oct 2002: research. 71.20.Rv, 61.82.Pv, 71.15.Mb, 71.15.Hx. In recent years the electronic properties of polymers have been the subject of intense research because of the

25 Oct 2002: atoms typically has a volume of only 20 cubic angstroms.

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

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: 2.22. 1.98. PBZ. Graphite. 2.20. 1.96. Graphitic BN..

28 Oct 2002: Rev. B 51 9668. 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

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

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

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

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.

31 Oct 2002: Next: Charge density and total Up: Nonorthogonal generalized Wannier function Previous: Nonorthogonal generalized Wannier function. Introduction. The pseudopotential plane-wave method for density-functional theory (DFT) calculations has been

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.

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

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

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