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25 Feb 2005: 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.

15 Dec 2005: surfaces, relativistic effects, phase transitions, and calculations aimed at developing new density functionals.

3 Aug 2005: new blocks allocated whenever a new instance of a particularclass is encountered. ... 12. Effect of successful learning: applicability of a new local modelreflecting success (Baas hyperstructure concept, cumulativelearning).

25 Feb 2005: 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 in theory

25 Feb 2005: We demonstrate the similarity between organic polymers and their boron nitride analogues and then explore the potential innovations, including band gap tuning, that these new polymers could bring to organic polymer

12 Dec 2005: implementations of the very specific aspects of thecomplicated overall design that is suggested by this new approach. ... 6.ANEWDISCIPLINE: NEUROCOMPUTATIONALSCIENCE? The above discussion can be thought of as the indication of steps towards the

25 Feb 2005: 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 computational effort which

25 Feb 2005: This new approach allows us to perform density-functional calculations by solving directly for "nonorthogonal generalized Wannier functions" rather than extended Bloch states.

5 Sep 2005: through the prediction of the properties of new materials not yet manufactured[3] or the behaviour of matter under conditions unattainable in the laboratory [4]. ... Thishas prompted the search for linear-scaling or order-N methods which would enable

5 Sep 2005: These results confirm thatONETEP is a robust, highly accurate linear-scaling density functional approach, which makespossible a whole new level of large scale simulation in systems of interest to nanotechnology,biophysics ... Phys.:. Condens. Matter 14