Publications

All publications related to linear-scaling methods by members of the ONETEP Developers' Group are listed below in reverse chronological order.

• ONETEP: linear-scaling density-functional theory with local orbitals and plane waves
  P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne, phys. stat. sol. (b) 243, 2489-2499 (2006)
• 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)
• 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, 973-988 (2006)
• ONETEP: linear-scaling density-functional theory with plane waves
  P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne, Psi-k Newsletter 72, 78-91 (December 2005)
• Using ONETEP for accurate and efficient O(N) density functional calculations
  C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne, J. Phys.: Condens. Matter 17, 5757-5769 (2005)
• 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)
• Preconditioned iterative minimisation for linear-scaling electronic structure calculations
  A. A. Mostofi, P. D. Haynes, C.-K. Skylaris and M. C. Payne, J. Chem. Phys. 119, 8842-8848 (2003)
• Comparison of variational real-space representations of the kinetic energy operator
  C.-K. Skylaris, O. Diéguez, P. D. Haynes and M. C. Payne, Phys. Rev. B 66, 073103 (2002)
• Nonorthogonal generalized Wannier function pseudopotential plane-wave method
  C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, O. Diéguez and M. C. Payne, Phys. Rev. B 66, 035119 (2002)
• 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)
• 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)
• Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
  C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, C. J. Pickard and M. C. Payne, Comput. Phys. Commun. 140, 315-322 (2001)
• 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)
• 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)
• An Ab Initio Linear-Scaling Scheme
  P. D. Haynes and M. C. Payne, Molecular Simulation 25, 257-264 (2000)
• 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)
• 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)
• 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)