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Parallel fast Fourier transforms for electronic structure calculations
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper4/25 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 -
The Paranormal and the Platonic Worlds
www.tcm.phy.cam.ac.uk/~bdj10/book1.html9 Oct 2002: 2 letters published in New Scientist on the reality of musical meaning. -
Bibliography
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper7/node2.html28 Oct 2002: Up: Boron Nitride Polymers: new Previous: Acknowledgments. ... Ehrenreich and F. Spaepen (Academic Press, New York, 1995), Vol. 49, pp. -
Material design from first principles: the case of boron nitride…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/28 Oct 2002: In recent years, first-principles quantum-mechanical simulations have become established as a complementary tool to experiments in the design and characterization of new materials. ... to tune the electronic properties of these new materials. -
Acknowledgments
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper7/node1.html28 Oct 2002: Next: Bibliography Up: Boron Nitride Polymers: new Previous: Boron Nitride Polymers: new. -
Nonorthogonal generalized Wannier function pseudopotential plane-wave …
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/31 Oct 2002: This new approach allows us to perform density-functional calculations by solving directly for Non-orthogonal Generalised Wannier Functions' rather than extended Bloch states. -
About this document ...
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper7/node3.html28 Oct 2002: Boron Nitride Polymers: new building blocks for organic electronic devices. This document was generated using the LaTeX2. -
Conclusions
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node6.html31 Oct 2002: Conclusions. We have developed a new formalism where we have recast the plane-wave pseudopotential method in terms of non-orthogonal localised functions instead of Kohn-Sham bands. ... We have written a new code to implement and test this approach. -
Conclusion
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/node9.html28 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. -
Conclusions
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper9/node6.html31 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. -
Introduction
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/node1.html28 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 -
Introduction
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper9/node1.html31 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. -
Bibliography
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper13/node11.html28 Oct 2002: Ehrenreich and F. Spaepen (Academic Press, New York, 1995), Vol. 49, pp. -
The FFT box
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper10/node5.html29 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. -
Boron Nitride Polymers: new building blocks for organic electronic…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper7/28 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 -
The NGWF pseudopotential plane-wave method in practice
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper11/node5.html31 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. -
Corrected penalty-functional method for linear-scaling calculations…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper2/25 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 -
Comparison of variational real-space representations of the kinetic…
www.tcm.phy.cam.ac.uk/~pdh1001/papers/paper12/25 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 -
comment on Nature review of Radin
www.tcm.phy.cam.ac.uk/~bdj10/psi/doubtsregoodtxt.html27 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". -- -
DOES THE INERTIA OF A BODY DEPEND UPON ITS ...
www.tcm.phy.cam.ac.uk/~nrc25/red/e_mc2.pdf25 Aug 2002: If we introduce a new systemof co-ordinates (ξ, η, ζ) moving in uniform parallel translation with respect tothe system (x, y, z), and having its origin of co-ordinates in
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