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31 Oct 2002: In the same way, the calculation of the total energy gradient with respect to the NGWF expansion coefficients of equation (24) can be calculated in the FFT box provided we use ... Therefore all we have to do is to substitute. of equation (24) by.

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: The equilibrium bond length for this case differs by 3.34% from CASTEP, as compared to -1.24% for the.

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: xn2 25xn = 1with initial condition x0 = 0 and x1 = 11/24.

31 Oct 2002: Molecular Biology of the CellVol. 13, 3775–3786, November 2002. Cotranslational Partitioning of Nascent Prion Proteininto Multiple Populations at the Translocation ChannelSoo Jung Kim and Ramanujan S. Hegde†. Laboratory of Cellular Oncology,

29 Oct 2002: Next: About this document. Up: Total-energy calculations on a Previous: Basis for the fine. Bibliography. Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., and Joannopolous, J. D.,. Rev. Mod. Phys. 64 (1992) 1045. Kohn, W. and Sham, L. J.,.

29 Oct 2002: Our implementation follows the simplified version of Millam and Scuseria [24].

29 Oct 2002: 24). where. Similarly, we define a supplementary operator,. , that performs the same task, but for the fine grid representation:.

29 Oct 2002: Tests Mean SD Mean SD Mean SD Mean SD. Semantic memoryPicture naming (64) 28.8 22.4 24.9 18.0 63.0 1.0 62.3 1.6Wordpicture matching (64) ... Source 1 0.52 0.37 0.11 0.71 0.21 0.08Source 2 0.27 0.64 0.09 0.24 0.70 0.06Novel foil 0.05