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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).

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

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

31 Oct 2002: freshly prepared 20 stock solution in dimethyl sulfoxide)for 30 min at 25C. ... cross-linking to PDI (with up to 20% efficiency). In con-trast, continued translation of PrP(AV3) (from the 112-merto 180-mer intermediate) did not result in a higher

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,..

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.

29 Oct 2002: SemDem 1 (n = 10) SemDem 2 (n = 8) fvFTD (n = 5) Controls (n = 20). ... coronal slices using Analyze software (Mayo Clinic,. Rochester, MN, USA) on a Sun Sparcstation 20 and the.