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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.,.

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

28 Oct 2002: Springborg M 2001 Chem. Phys. Lett. 339, 389. 24. ... Paine RT and Sneddon LG 1994 CHEMTECH 24 29. 35.

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

28 Oct 2002: BN systems. Benzene. 2.24. 1.99. Borazine. PPV. 2.22. 1.98. PVB. PPP.

28 Oct 2002: R. T. Paine and L. G. Sneddon, CHEMTECH 24, 29 (1994).

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

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