Density-Functional Theory Group: Recent Publications
Development of new methods and tools
- ONETEP: linear-scaling density-functional theory with plane waves, P. D. Haynes, A. A. Mostofi, C.-K. Skylaris and M. C. Payne, Scientific Highlight of the Month, Psi-k Newsletter 72, 78-91 (December 2005).
- Introducing ONETEP: linear-scaling density functional simulations on parallel computers, Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi and Mike C. Payne, J. Chem. Phys. 122, 084119 (2005).
- "Learn on the Fly": A Hybrid Classical and Quantum-Mechanical Molecular
Dynamics Simulation, Gábor Csányi, T. Albaret, M. C. Payne and A. De Vita, Phys. Rev. Lett. 93, 175503 (2004).
Material properties and design
- Are the structures of twist grain
boundaries in silicon ordered at 0 K?, S. von Alfthan,
P. D. Haynes, K. Kaski and A. P. Sutton, Phys. Rev. Lett. 96, 055505 (2006).
- Electronic structure of superconducting graphite intercalate compounds: The role of the interlayer state, Gábor Csányi, P. B. Littlewood, A. H. Nevidomskyy, C. J. Pickard and B. D. Simons, Nature Physics 1, 42 (2005).
- Surface diffusion: The low activation energy path for nanotube growth, S. Hoffman, Gábor Csányi, A. C. Ferrari, M. C. Payne and J. Robertson, Phys. Rev. Lett. 95 036101 (2005).
- Reinforcement of single-walled carbon nanotube bundles by intertube
bridging, A. Kis, G. Csányi, J. P. Salvetat et al., Nature Materials 3, 153-157 (2004).
- Structural relaxations in electronically excited poly(para-phenylene), Emilio Artacho, Michael Rohlfing, Michel Côté, Peter D. Haynes, Richard J. Needs and Carla Molteni, Phys. Rev. Lett. 93, 116401 (2004).
- "Hot-atom" O2 dissociation and oxide nucleation on Al(111), L. Colombi Ciacchi and M. C. Payne, Phys. Rev. Lett. 92, 176104 (2004).
|
