Publications

  1. N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza and D. Vanderbilt
    Maximally-localized Wannier functions: theory and applications
    Submitted to Rev. Mod. Phys. [ARXIV]
  2. D. D. O'Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
    Linear-scaling DFT+U with full local orbital optimization
    Phys. Rev. B. 85, 085107 (2012) [ONLINE JOURNAL|PDF]
  3. L. Andrinopoulos, N. D. M. Hine and A. A. Mostofi
    Calculating dispersion interactions using maximally-localised Wannier functions
    J. Chem. Phys. 135, 154105 (2011) [ONLINE JOURNAL|PDF]
  4. 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, 43001 (2011) [ONLINE JOURNAL|PDF]
  5. F. Corsetti and A. A. Mostofi
    System-size convergence of point defect properties: the case of the silicon vacancy
    Phys. Rev. B 84, 035209 (2011) [ONLINE JOURNAL|PDF]
  6. M. Shelley and A. A. Mostofi
    Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures
    Europhysics Letters 94, 67001 (2011) [ONLINE JOURNAL|PDF]
  7. D. D. O'Regan, M. C. Payne and A. A. Mostofi
    Subspace representations in ab initio methods for strongly correlated systems
    Phys. Rev. B 83, 245124 (2011) [ONLINE JOURNAL|PDF]
  8. M. Shelley, N. Poilvert, A. A. Mostofi and N. Marzari
    Automated quantum conductance calculations using maximally-localized Wannier functions
    Comput. Phys. Commun. 182, 2174 (2011) [ONLINE JOURNAL|PDF]
  9. N. D. M. Hine, M. Robinson, P. D. Haynes, C.-K. Skylaris, M. C. Payne and A. A. Mostofi
    Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
    Phys. Rev. B 83, 195102 (2011) [ONLINE JOURNAL|PDF]
  10. 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
    J. Chem. Phys. 133, 114111 (2010) [ONLINE JOURNAL|PDF]
  11. D. D. O'Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
    Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
    Phys. Rev. B 82, 081102(R) (2010) [ONLINE JOURNAL|PDF]
  12. T. Thonhauser, D. Ceresoli, A. A. Mostofi, N. Marzari, R. Resta and D. Vanderbilt
    A converse approach to the calculation of NMR shielding tensors
    J. Chem. Phys. 131, 101101 (2009) [ONLINE JOURNAL|PDF]
  13. N. D. M. Hine, P. D. Haynes, A. A. Mostofi, C.-K. Skylaris and M. C. Payne
    Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
    Comput. Phys. Commun. 180, 1041 (2009) [ONLINE JOURNAL|PDF]
  14. P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
    Density kernel optimisation in the ONETEP code
    J. Phys.: Cond. Mat. 20, 294207 (2008) [ONLINE JOURNAL|PDF]
  15. A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari
    Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
    Comput. Phys. Commun., 178, 685 (2008) [ONLINE JOURNAL|PDF]
  16. C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
    Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
    J. Phys.: Cond. Mat. 20 (6), 064209 (2008) [ONLINE JOURNAL|PDF]
  17. A. A. Mostofi, P. D. Haynes, C.-K. Skylaris and M. C. Payne
    ONETEP: linear-scaling density functional theory with plane-waves
    Molecular Simulation 33 (7), 551 (2007) [ONLINE JOURNAL|PDF]
  18. P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
    ONETEP: linear-scaling density-functional theory with local orbitals and plane waves
    Phys. Stat. Sol. (b) 243, 2489 (2006) [ONLINE JOURNAL|PDF]
  19. P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
    Elimination of basis set superposition error in linear-scaling density-functional theory calculations with local orbitals optimized in situ
    Chem. Phys. Lett. 422, 345 (2006) [ONLINE JOURNAL|PDF]
  20. C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
    Implementation of linear-scaling plane wave density functional theory on parallel computers
    Phys. Stat. Sol. (b) 243, 973 (2006) [ONLINE JOURNAL]
  21. C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
    Using ONETEP for accurate and efficient O(N) density functional calculations
    J. Phys.: Cond. Mat. 17, 5757 (2005) [ONLINE JOURNAL|PDF]
  22. C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
    Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
    J. Chem. Phys. 122, 084119 (2005) [ONLINE JOURNAL|PDF]
  23. A. A. Mostofi, P. D. Haynes, C.-K. Skylaris and M. C. Payne
    Preconditioned iterative minimisation for linear-scaling electronic structure calculations
    J. Chem. Phys. 119, 8842 (2003) [ONLINE JOURNAL|PDF|HTML]
  24. C.-K. Skylaris, A. A. Mostofi, P. D. Haynes and M. C. Payne
    Nonorthogonal generalised Wannier function pseudopotential plane-wave method
    Phys. Rev. B  66, 035119 (2002) [ONLINE JOURNAL|PDF|HTML]
  25. A. A. Mostofi, C.-K. Skylaris, P. D. Haynes and M. C. Payne
    Total-energy calculations on a real space grid with localized functions and a plane-wave basis
    Comput. Phys. Commun. 147, 788 (2002) [ONLINE JOURNAL|HTML]
  26. C.-K. Skylaris, A. A. Mostofi, P. D. Haynes and M. C. Payne
    Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
    Comput. Phys. Commun. 140, 315 (2001) [ONLINE JOURNAL|HTML]

Proceedings

  1. A. A. Mostofi, P. D. Haynes, C.-K. Skylaris and M. C. Payne
    ONETEP: linear-scaling density functional theory with plane-waves
    Nanotech 2006 Conference, 551–555 (2007)
  2. P. D. Haynes, A. A. Mostofi, C.-K. Skylaris and M. C. Payne
    ONETEP: linear-scaling density functional theory with plane-waves
    J. Phys.: Conf. Ser. 26, 143 (2006) [ONLINE JOURNAL|PDF]

Articles

  1. P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
    ONETEP: linear-scaling density functional theory with plane waves
    Scientific Highlight of the Month, Psi-k Newsletter 72, 78–91 (Dec 2005) [PDF]

Theses

  1. A. A. Mostofi
    On linear-scaling methods for quantum mechanical first-principles calculations
    A dissertation submitted for the degree of Doctor of Philosophy at the University of Cambridge (2003) [HTML]