Density-Functional Theory Group: Selected Publications

Development of New Methods and Tools

• Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP N. D. M. Hine, P. D. Haynes, A. A. Mostofi, C. -K. Skylaris and M. C. Payne, Comp. Phys. Comm. 180, 1041 (2009).
• Evaluating boundary dependent force errors in QM/MM simulations I. Solt, P. Kulhanek, I. Simon, S. Winfield, M. C. Payne, G. Csányi, and M. Fuxreiter, J. Phys. Chem. B 113, 5728 (2009).
• A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems S. A. Joyce, J. R. Yates, C. J. Pickard and F. Mauri, J. Chem. Phys. 127, 204107 (2007).
• Implementation of linear-scaling plane wave density functional theory on parallel computers C. -K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne, Phys. Stat. Sol. (b) 243, 973 (2006).
• Introducing ONETEP: linear-scaling density functional simulations on parallel computers C. -K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne, J. Chem. Phys. 122, 084119 (2005).
• "Learn on the Fly": A Hybrid Classical and Quantum-Mechanical Molecular Dynamics Simulation G. Csányi, T. Albaret, M. C. Payne and A. De Vita, Phys. Rev. Lett. 93, 175503 (2004).

Material Properties and Design

• Linear-scaling first-principles study of a quasicrystalline molecular material M. Robinson and P. D. Haynes, Chem. Phys. Lett. 476, 73 (2009).
• Density functional theory calculations of hydrogen-bond-mediated NMR coupling in the solid state S. A. Joyce, J. R. Yates, C. J. Pickard and S. P. Brown, J. Am. Chem. Soc. 130, 12663 (2008).
• Low-speed fracture instabilities in a brittle crystal J. R. Kermode, T. Albaret, D. Sherman, N. Bernstein, P. Gumbsch, M. C. Payne, G. Csányi and A. De Vita, Nature 455, 1224 (2008).
• 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 G. Csányi, P. B. Littlewood, A. H. Nevidomskyy, C. J. Pickard and B. D. Simons, Nature Physics 1, 42 (2005).

Biological Physics

• Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces B. Russell, M. C. Payne and L. Colombi Ciacchi, Phys. Rev. B 79, 165101 (2009).
• Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations L. Heady, M. Fernandez-Serra, R. L. Mancera, S. Joyce, A. R. Venkitaraman, E. Artacho, C. -K. Skylaris, L. Colombi Ciacchi and M. C. Payne, J. Med. Chem. 49, 5141-5153 (2006).