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28 Oct 2002: First principles methods are a powerful tool to investigate the structural and electronic properties of existing and potentially interesting new materials in a controlled way.

28 Oct 2002: the potential of the nuclei) are a powerful and unbiased tool for predicting the behaviour of new materials at the atomistic level. ... the development of new methods for overcoming the scale and size limitations [26], as well as other pitfalls mainly

31 Oct 2002: Conclusions. In conclusion, we have presented a new and easy to implement method for calculating kinetic energy matrix elements of localised functions represented on a regular real space grid.

31 Oct 2002: In the following two sections we present the FD method and our new FFT-based method and compare them both in theory and in practice.

29 Oct 2002: so that. (19). Also, it is important that the representation of an operator in this new, contracted basis is consistent throughout the calculation: when we compute the two matrix elements.

25 Oct 2002: October 6, 1998. We present a new method for the calculation of ground-state total energies within density-functional theory, based upon the single-particle density-matrix formulation, which requires a ... In conclusion, we have presented a new DM-based

31 Oct 2002: The NGWF pseudopotential plane-wave method in practice. We have implemented our method in a new code and we have performed extensive tests on a variety of systems.

25 Oct 2002: In practice, this means that with their new FD coefficients, energies always converge from above as the grid is made finer. ... To assess the variational properties of the new methods, we will first use the exactly solvable model of the harmonic

27 Aug 2002: Any time a reputable news organisation gives its readers or viewers details that later turn out not to be true, they are obligated to tell the truth". --

14 May 2002: One may then try to find something in a new situation S', a', say, which is operationally equivalent to b in the new situation (and so indirectly equivalent to a). ... Thus with appropriate criteria for equivalence it may be possible to adapt the action