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31 Oct 2002: We have performed tests of the FD and FFT box methods for calculating the kinetic energy of localised functions. ... 6). For our first test we calculate the following quantity as a function of the distance.

31 Oct 2002: Further tests and discussion of the FFT box technique will be published elsewhere [47]. ... For our tests we have used a silane (SiH. ) molecule with the same simulation cell and grid spacing as described above.

31 Oct 2002: Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids. Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Chris J. Pickard and Mike C. Payne. Theory of Condensed Matter, Cavendish

25 Oct 2002: Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations. C. K. Gan, P. D. Haynes and M. C. Payne. Theory of Condensed Matter, Cavendish Laboratory, Madingley Road, Cambridge CB3 OHE

31 Oct 2002: Next: Acknowledgements Up: Accurate kinetic energy evaluation Previous: Tests and discussion. ... We have performed tests of the FFT box method and various orders of FD.

31 Oct 2002: We outline the theory on which our method is based and present test calculations on a variety of systems.

25 Oct 2002: In the case of the Maragakis et al. FD, the convergence with grid spacing is monotonic and always from above, as expected and as we have also confirmed in tests with ... For example, if we take. in the mentioned test case , then. ,

31 Oct 2002: We have written a new code to implement and test this approach. ... Our test calculations on a variety of systems confirm that such a linear-scaling method should be directly comparable to traditional plane-waves.

25 Oct 2002: This scheme has been implemented and applied to the test case of 216 atoms of crystalline silicon.

31 Oct 2002: Next: Tests and discussion Up: Theory Previous: Finite Differences.

29 Oct 2002: Figure 4 shows the quantity. , defined as. (46). for the molecules silane (. ) and cyclohexane (. ), for different FFT box sizes. For these tests we used a cubic simulation cell of side length. ,

31 Oct 2002: Section 4 contains the results of calculations on different test systems, which are compared with those obtained using the same theory level and approximations, but with a plane-wave basis

31 Oct 2002: In section 5 we present tests on a variety of systems showing the accuracy and efficiency of this method and finally we conclude and mention what we see as future developments.

25 Oct 2002: A test for Diels-Alder reactions and Pt(P(t-Bu)(3))(2)H-2 oxidative addition", J. Phys. ... Chem. 100, 19357 (1996);. T. Matsubara, S. Sieber and K. Morokuma, "A test of the new 'integrated M0MM' (IMOMM) method for the conformational energy of ethane and

1 Nov 2002: The locations of the atoms are marked by crosses. We have chosen bulk crystalline silicon to test the performance of the basis set on an extended system.

14 May 2002: In other words, language use presupposes that a listener will generate an equivalent and be predisposed to act as if the information came from a different source, this providing a test

11 May 2002: Consequently, light water can not be used as a null (blank) test of the method as some people have suggested. ... O electrolyte. To test this idea, they loaded a Pd electrode in D.

24 Jan 2002: interpret your results. [5]. F1. 3. 3 Small spherical particles of mass m and radius a, suspended at lowconcentration in a liquid of viscosity η filling a vertical test tube, undergoBrownian ... Hence obtain the dependence of theequilibrium particle