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31 Oct 2002: Johns Hopkins University Press, Baltimore, 1996). 24.

31 Oct 2002: J. Quantum Chem. 65, 453 (1997). 24.

31 Oct 2002: 24). where. is the weight associated with each grid point. Here a contravariant-to-covariant tensor correction is needed when this gradient is used to calculate the search direction during a ... restricted to its spherical region. For this reason in

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: 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: 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

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:.