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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.

28 Oct 2002: Boron Nitride Polymers: new building blocks for organic electronic devices. This document was generated using the LaTeX2.

28 Oct 2002: Up: Boron Nitride Polymers: new Previous: Acknowledgments. ... Ehrenreich and F. Spaepen (Academic Press, New York, 1995), Vol. 49, pp.

28 Oct 2002: Next: Bibliography Up: Boron Nitride Polymers: new Previous: Boron Nitride Polymers: new.

28 Oct 2002: Boron Nitride Polymers: new building blocks for organic electronic devices. Michel Côté, Peter D. ... We demonstrate the similarity between organic polymers and their boron nitride analogues and then explore the potential innovations, including band

25 Oct 2002: 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 n-butane", Int.

25 Oct 2002: Abstract:. We present a new method for performing fast Fourier transforms for electronic structure calculations on parallel computers which minimises the latency cost involved in communication between nodes. ... We compare the new and traditional methods

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

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.