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).

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).