ONETEP References

2012

• Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney, and Peter D. Haynes,
  Fermi-level pinning can determine polarity in semiconductor nanorods,
  Physical Review B 85 (2012) 115404 ( abstract )

2011

• David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne, and Arash A. Mostofi,
  Linear-scaling DFT?+?U with full local orbital optimization,
  Physical Review B 85 (2012) 085107 ( abstract )
• Stephen J. Fox et al.,
  Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules,
  Journal of Chemical Physics 135 (2011) 224107 ( abstract )
• Nicholas D. M. Hine, Jacek Dziedzic, Peter D. Haynes, and Chris-Kriton Skylaris,
  Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory,
  Journal of Chemical Physics 135 (2011) 204103 ( abstract )
• Laura E. Ratcliff, Nicholas D. M. Hine, and Peter D. Haynes,
  Calculating optical absorption spectra for large systems using linear-scaling density functional theory,
  Physical Review B 84 (2011) 165131 ( abstract )
• J. Dziedzic, H. H. Helal, C.-K. Skylaris, A. A. Mostofi and M. C. Payne,
  Minimal parameter implicit solvent model for ab initio electronic-structure calculations,
  Europhysics Letters 95 (2011) 43001 ( abstract )
• Daniel J. Cole et al.,
  Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity,
  PLoS Computational Biology 7 (2011) e1002096 ( abstract )
• Fabiano Corsetti and Arash A. Mostofi,
  System-size convergence of point defect properties: The case of the silicon vacancy,
  Physical Review B 84 (2011) 035209 ( abstract )
• David D. O'Regan, Mike C. Payne, and Arash A. Mostofi,
  Subspace representations in ab initio methods for strongly correlated systems,
  Physical Review B 83 (2010) 245124 ( abstract )
• Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney, and Peter D. Haynes,
  Factors influencing the distribution of charge in polar nanocrystals,
  Physical Review B 83 (2010) 241402 ( abstract )
• Nicholas D. M. Hine et al.,
  Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals,
  Physical Review B 83 (2010) 195102 ( abstract )
• Stephen Fox, Hannes G. Wallnoefer, Thomas Fox, Christofer S. Tautermann, and Chris-Kriton Skylaris,
  First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure,
  Journal of Chemical Theory and Computation 7 (2011) 1102–1108 ( abstract )

2010

• D. J. Cole, C.-K. Skylaris, E. Rajendra, A. R. Venkitaraman and M. C. Payne,
  Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations,
  Europhysics Letters 91 (2010) 37004 ( abstract )
• N. D. M. Hine, P. D. Haynes, A. A. Mostofi, and M. C. Payne,
  Linear-scaling density-functional simulations of charged point defects in Al₂O₃ using hierarchical sparse matrix algebra,
  Journal of Chemical Physics 133 (2010) 114111 ( abstract )
• David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne, and Arash A. Mostofi,
  Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions,
  Physical Review B 82 (2010) 081102 ( abstract )
• Nicholas Zonias, Pavlos Lagoudakis and Chris-Kriton Skylaris,
  Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods,
  J. Phys.: Condens. Matter 22 (2010) 025303 ( abstract )

2009

• M. Robinson, P. D. Haynes,
  Linear-scaling first-principles study of a quasicrystalline molecular material,
  Chemical Physics Letters 476 (2009) 73–77 ( abstract )
• N. D. M. Hine, P. D. Haynes, A. A. Mostofi, C.-K. Skylaris, M. C. Payne,
  Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP,
  Computer Physics Communications 180 (2009) 1041–1053 ( abstract )
• Quintin Hill and Chris-Kriton Skylaris,
  Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations,
  Proc. R. Soc. A 465 (2009) 669–683 ( abstract )

2008

• Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi and Mike C Payne,
  Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code,
  J. Phys.: Condens. Matter 20 (2008) 0642092 ( abstract )

2007

• Chris-Kriton Skylaris and Peter D. Haynes,
  Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon,
  J. Chem. Phys. 127 (2007) 164712 ( abstract )
• Arash A. Mostofi, Peter D. Haynes, Chris-Kriton Skylaris and Mike C. Payne,
  ONETEP: linear-scaling density-functional theory with plane-waves,
  Molecular Simulation 33 (2007) 551–555 ( abstract )

2006

• Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi, and Mike C. Payne,
  Implementation of linear-scaling plane wave density functional theory on parallel computers,
  Phys. Stat. Sol. B 243 (2006) 973–988 ( abstract )
• Lucy Heady, Marivi Fernandez-Serra, Ricardo L. Mancera, Sian Joyce, Ashok R. Venkitaraman, Emilio Artacho, Chris-Kriton Skylaris, Lucio Colombi Ciacchi and Mike C. Payne,
  Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations,
  J. Med. Chem. 49 (2006) 5141–5153 ( abstract )
• Peter D. Haynes, Chris-Kriton Skylaris, Arash A. Mostofi and Mike C. Payne,
  ONETEP: linear-scaling density-functional theory with local orbitals and plane waves,
  Phys. Stat. Sol. B 243 (2006) 2489–2499 ( abstract )
• Peter D. Haynes, Arash A. Mostofi, Chris-Kriton Skylaris and Mike C. Payne,
  ONETEP: linear-scaling density-functional theory with plane-waves,
  J. Phys.: Conference Series 26 (2006) 143–148 ( abstract )
• Peter D. Haynes, Chris-Kriton Skylaris, Arash A. Mostofi and Mike C. Payne,
  Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ,
  Chem. Phys. Lett. 422 (2006) 345–349 ( abstract )

2005

• Peter D. Haynes, Chris-Kriton Skylaris, Arash A. Mostofi and Mike C. Payne,
  ONETEP: linear-scaling density-functional theory with plane waves,
  Psi-k Newsletter 72 (2005) 78–91
• Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi and Mike C. Payne,
  Using ONETEP for accurate and efficient O(N) density functional calculations,
  J. Phys.: Condens. Matter 17 (2005) 5757–5769 ( abstract )
• Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi, and Mike C. Payne,
  Introducing ONETEP: Linear-scaling density functional simulations on parallel computers,
  J. Chem. Phys. 122 (2005) 084119 ( abstract )

2003

• Arash A. Mostofi, Peter D. Haynes, Chris-Kriton Skylaris, and Mike C. Payne,
  Preconditioned iterative minimization for linear-scaling electronic structure calculations,
  J. Chem. Phys. 119 (2003) 8842–8848 ( abstract )

2002

• Chris-Kriton Skylaris, Oswaldo Dieguez, Peter D. Haynes, and Mike C. Payne,
  Comparison of variational real-space representations of the kinetic energy operator,
  Phys. Rev. B 66 (2002) 073103 ( abstract )
• Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Oswaldo Dieguez, and Mike C. Payne,
  Nonorthogonal generalized Wannier function pseudopotential plane-wave method,
  Phys. Rev. B 66 (2002) 035119 ( abstract )
• Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, Mike C. Payne,
  Total-energy calculations on a real space grid with localized functions and a plane-wave basis,
  Computer Physics Communications 147 (2002) 788–802 ( abstract )

2001

• Peter D. Haynes, David R. Bowler and Emilio Artacho,
  Report on the CECAM/ESF STRUC Psi-k Wokshop on "Local Orbitals and Linear-scaling ab initio calculations",
  Psi-k Newsletter 48 (2001) 36–66
• Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Chris J. Pickard, Mike C. Payne,
  Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids,
  Computer Physics Communications 140 (2001) 315–322 ( abstract )
• Chee K. Gan, Peter D. Haynes and Mike C. Payne,
  First-principles density-functional calculations using localized spherical-wave basis sets,
  Phys. Rev. B 63 (2001) 205109–205116 ( abstract )
• Chee K. Gan, Peter D. Haynes and Mike C. Payne,
  Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations,
  Computer Physics Communications 134 (2001) 33–40 ( abstract )

2000

• Peter D. Haynes and Mike C. Payne,
  An Ab Initio Linear-Scaling Scheme,
  Molecular Simulation 25 (2000) 257–264 ( abstract )

1999

• Peter D. Haynes and Mike C. Payne,
  Corrected penalty-functional method for linear-scaling calculations within density-functional theory,
  Phys. Rev. B 59 (1999) 12173–12176 ( abstract )

1998

• Peter D. Haynes and Mike C. Payne,
  Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional,
  Solid State Communications 108 (1998) 737–741 ( abstract )

1997

• Peter D. Haynes and Mike C. Payne,
  Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations,
  Computer Physics Communications 102 (1997) 17–27 ( abstract )