Publications


  1. Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ, P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne, Chem. Phys. Lett. 422, 345-349 (2006)
  2. ONETEP: linear-scaling density-functional theory with plane-waves, P. D. Haynes, A. A. Mostofi, C.-K. Skylaris and M. C. Payne, J. Phys.: Conf. Ser. 26, 143-148 (2006)
  3. ONETEP: linear-scaling density-functional theory with local orbitals and plane waves, Peter D. Haynes, Chris-Kriton Skylaris, Arash A. Mostofi and Mike C. Payne, phys. stat. sol. (b) 243 2489-2499 (2006)
  4. 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)
  5. Implementation of linear-scaling plane wave density functional theory on parallel computers, Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi and Mike C. Payne, phys. stat. sol. (b) 243, 973-988 (2006)
  6. ONETEP: linear-scaling density-functional theory with plane waves, P. D. Haynes, A. A. Mostofi, C.-K. Skylaris and M. C. Payne, Psi-k Newsletter 72, 78-91 (December 2005)
  7. Using ONETEP for accurate and efficient O(N) density functional calculations, Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi and Mike C. Payne, J. Phys.: Condens. Matter 17, 5757-5769 (2005)
  8. 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)
  9. Structural relaxations in electronically excited poly(para-phenylene), Emilio Artacho, M. Rohlfing, M. Côté, P. D. Haynes, R. J. Needs and C. Molteni, Phys. Rev. Lett. 93, 116401 (2004)
  10. Preconditioned iterative minimisation for linear-scaling electronic structure calculations, Arash A. Mostofi, Peter D. Haynes, Chris-Kriton Skylaris and Mike C. Payne, J. Chem. Phys. 119, 8842-8848 (2003)
  11. Material design from first principles: the case of boron nitride polymers, Michel Côté, Peter D. Haynes and Carla Molteni, J. Phys.: Condens. Matter 14, 9997-10009 (2002)
  12. Comparison of variational real-space representations of the kinetic energy operator, Chris-Kriton Skylaris, Oswaldo Diéguez, Peter D. Haynes and Mike C. Payne, Phys. Rev. B 66, 073103 (2002)
  13. Nonorthogonal generalized Wannier function pseudopotential plane-wave method, Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Oswaldo Diéguez and Mike C. Payne, Phys. Rev. B 66, 035119 (2002)
  14. Total-energy calculations on a real space grid with localized functions and a plane-wave basis, A. A. Mostofi, C.-K. Skylaris, P. D. Haynes and M. C. Payne, Comput. Phys. Commun. 147, 788-802 (2002)
  15. Report on the CECAM/ESF STRUC-Psi-k Workshop on "Local Orbitals and Linear-scaling ab initio Calculations", P. D. Haynes, D. R. Bowler and E. Artacho, Psi-k Newsletter 48, 36-66 (December 2001)
  16. Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids, Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Chris J. Pickard and Mike C. Payne, Comput. Phys. Commun. 140, 315-322 (2001)
  17. First-principles density-functional calculations using localized spherical-wave basis sets, C. K. Gan, P. D. Haynes and M. C. Payne, Phys. Rev. B 63, 205109 (2001)
  18. Boron nitride polymers: Building blocks for organic electronic devices, Michel Côté, Peter D. Haynes and Carla Molteni, Phys. Rev. B 63, 125207 (2001)
  19. Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations, C. K. Gan, P. D. Haynes and M. C. Payne, Comput. Phys. Commun. 134, 33-40 (2001)
  20. Parallel fast Fourier transforms for electronic structure calculations, Peter D. Haynes and Michel Côté, Comput. Phys. Commun. 130, 130-136 (2000)
  21. An Ab Initio Linear-Scaling Scheme, P. D. Haynes and M. C. Payne, Molecular Simulation 25, 257-264 (2000)
  22. Corrected penalty-functional method for linear-scaling calculations within density-functional theory, P. D. Haynes and M. C. Payne, Phys. Rev. B 59, 12173-12176 (1999)
  23. Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional, P. D. Haynes and M. C. Payne, Solid State Commun. 108, 737-741 (1998)
  24. Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations, P. D. Haynes and M. C. Payne, Comput. Phys. Commun. 102, 17-27 (1997)

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Last modified: Tue Oct 29 14:35:49 2002
Peter Haynes