Publications

  1. Spatially resolving density-dependent screening around a single charged atom in graphene
    D. Wong, F. Corsetti, Y. Wang, V. W. Brar, H.-Z. Tsai, Q. Wu, R. K. Kawakami, A. Zettl, A. A. Mostofi, J. Lischner and M. F. Crommie, Phys Rev B 95, 205419 (2017) [ONLINE JOURNAL | PDF | SUPPLEMENTARY]
  2. First-principles multiscale modelling of charged adsorbates on doped graphene
    F. Corsetti, A. A. Mostofi and J. Lischner
    2D Materials 4, 025070 (2017) [OPEN ACCESS]
  3. Molecular simulation of gas solubility in nitrile butadiene rubber
    M. Khawaja, A. P. Sutton and A. A. Mostofi
    J. Phys. Chem. B 121, 287 (2017) [OPEN ACCESS]
  4. Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization
    J. Muscatello, E. A. Muller, A. A. Mostofi and A. P. Sutton
    J. Membrane Sci. 527, 180 (2017) [OPEN ACCESS]
  5. A molecular model for HNBR with tunable cross-link density
    N. Molinari, M. Khawaja, A. P. Sutton and A. A. Mostofi
    J. Phys. Chem. B 120, 12700 (2016) [OPEN ACCESS]
  6. Chemically selective alternatives to photoferroelectrics for polarization-enhanced photocatalysis: the untapped potential of hybrid inorganic nanotubes
    J. D. Elliott, E. Poli, I. Scivetti, L. E. Ratcliff, L. Andrinopoulos, J. Dziedzic, N. D. M. Hine, A. A. Mostofi, C.-K. Skylaris, P. D. Haynes and G. Teobaldi
    Advanced Science 1600153 (2016) [OPEN ACCESS]
  7. Symmetry switching of negative thermal expansion by chemical control
    M. S. Senn, C. A. Murray, X. Luo, L. Wang, F.-T. Huang, S.-W. Cheng, A. Bombardi, C. Ablitt, A. A. Mostofi and N. C. Bristowe,
    J. Am. Chem. Soc. 138, 5479 (2016) [OPEN ACCESS]
  8. The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
    E. Poli, J. D. Elliott, L. E. Ratcliff, L. Andrinopoulos, J. Dziedzic, N. D. M. Hine, A. A. Mostofi, C.-K. Skylaris, P. D. Haynes and G. Teobaldi
    J. Phys.: Condens. Matter 28, 074003 (2016) [OPEN ACCESS]
  9. Large-scale density functional theory simulation of inorganic nanotubes: a case study on imogolite nanotubes
    E. Poli, J. D. Elliott, N. D. M. Hine, A. A. Mostofi and G. Teobaldi
    Mater. Res. Innov. 19, S272 (2015) [OPEN ACCESS]
  10. Electronic transport calculations in the ONETEP code: implementation and applications
    R. A. Bell, S. M.-M. Dubois, M. C. Payne and A. A. Mostofi
    Comput. Phys. Commun. 193, 78 (2015) [OPEN ACCESS]
  11. Does water dope carbon nanotubes?
    R. A. Bell, M. C. Payne and A. A. Mostofi
    J. Chem. Phys. 141, 164703 (2014) [OPEN ACCESS]
  12. Accelerated simulations of aromatic polymers
    R. J. Broadbent, J. Spencer, A. A. Mostofi and A. P. Sutton
    Molecular Simulation 112, 2672 (2014) [OPEN ACCESS]
  13. Improving the conductance of carbon nanotube networks through resonant momentum exchange
    R. A. Bell, M. C. Payne and A. A. Mostofi
    Phys. Rev. B 89, 245426 (2014) [ONLINE JOURNAL|PDF|SUPPLEMENTARY]
  14. An updated version of Wannier90: a tool for obtaining maximally-localised Wannier functions
    A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari
    Comput. Phys. Commun. 185, 2309 (2014) [ONLINE JOURNAL|PDF|CODE]
  15. Negative-U properties for substitutional Au in Si
    F. Corsetti and A. A. Mostofi
    Europhysics Letters 105, 57006 (2014) [ONLINE JOURNAL|PDF]
  16. A first principles study of As doping at a disordered Si-SiO2 interface
    F. Corsetti and A. A. Mostofi
    J. Phys.: Condens. Matter 26, 055002 (2014) [ONLINE JOURNAL|PDF]
  17. Dimensionality of carbon nanomaterials determines the aggregation propensity of amyloidogenic peptides: multiscale theoretical simulations
    N. Todorova, A. J. Makarucha, N. D. M. Hine, A. A. Mostofi and I. Yarovsky
    PLOS Computational Biology 9, e1003360 (2013) [OPEN ACCESS|PDF]
  18. Maximally-localized Wannier functions: theory and applications
    N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza and D. Vanderbilt
    Rev. Mod. Phys. 84, 1419 (2012) [ONLINE JOURNAL|PDF]
  19. Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
    D. D. O’Regan, M. C. Payne and A. A. Mostofi
    Phys. Rev. B 85, 193101 (2012) [ONLINE JOURNAL|PDF]
  20. Linear-scaling DFT+U with full local orbital optimization
    D. D. O’Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
    Phys. Rev. B 85, 085107 (2012) [ONLINE JOURNAL|PDF]
  21. Calculating dispersion interactions using maximally-localised Wannier functions
    L. Andrinopoulos, N. D. M. Hine and A. A. Mostofi
    J. Chem. Phys. 135, 154105 (2011) [ONLINE JOURNAL|PDF]
  22. Minimal parameter implicit solvent model for ab initio electronic structure calculations
    J. Dziedzic, H. H. Helal, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
    Europhysics Letters 95, 43001 (2011) [ONLINE JOURNAL|PDF]
  23. System-size convergence of point defect properties: the case of the silicon vacancy
    F. Corsetti and A. A. Mostofi
    Phys. Rev. B 84, 035209 (2011) [ONLINE JOURNAL|PDF]
  24. Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures
    M. Shelley and A. A. Mostofi
    Europhysics Letters 94, 67001 (2011) [ONLINE JOURNAL|PDF]
  25. Subspace representations in ab initio methods for strongly correlated systems
    D. D. O’Regan, M. C. Payne and A. A. Mostofi
    Phys. Rev. B 83, 245124 (2011) [ONLINE JOURNAL|PDF]
  26. Automated quantum conductance calculations using maximally-localized Wannier functions
    M. Shelley, N. Poilvert, A. A. Mostofi and N. Marzari
    Comput. Phys. Commun. 182, 2174 (2011) [ONLINE JOURNAL|PDF]
  27. Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
    N. D. M. Hine, M. Robinson, P. D. Haynes, C.-K. Skylaris, M. C. Payne and A. A. Mostofi
    Phys. Rev. B 83, 195102 (2011) [ONLINE JOURNAL|PDF]
  28. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra
    N. D. M. Hine, P. D. Haynes, A. A. Mostofi and M. C. Payne
    J. Chem. Phys. 133, 114111 (2010) [ONLINE JOURNAL|PDF]
  29. Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
    D. D. O’Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
    Phys. Rev. B 82, 081102(R) (2010) [ONLINE JOURNAL|PDF]
  30. A converse approach to the calculation of NMR shielding tensors
    T. Thonhauser, D. Ceresoli, A. A. Mostofi, N. Marzari, R. Resta and D. Vanderbilt
    J. Chem. Phys. 131, 101101 (2009) [ONLINE JOURNAL|PDF]
  31. 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
    Comput. Phys. Commun. 180, 1041 (2009) [ONLINE JOURNAL|PDF]
  32. Density kernel optimisation in the ONETEP code
    P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
    J. Phys.: Condens. Matter 20, 294207 (2008) [ONLINE JOURNAL|PDF]
  33. Wannier90: a tool for obtaining maximally-localised Wannier functions
    A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari
    Comput. Phys. Commun., 178, 685 (2008) [ONLINE JOURNAL|PDF]
  34. Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
    C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne
    J. Phys.: Condens. Matter 20 (6), 064209 (2008) [ONLINE JOURNAL|PDF]
  35. ONETEP: linear-scaling density functional theory with plane-waves
    A. A. Mostofi, P. D. Haynes, C.-K. Skylaris and M. C. Payne
    Molecular Simulation 33 (7), 551 (2007) [ONLINE JOURNAL|PDF]
  36. ONETEP: linear-scaling density functional theory with plane-waves
    A. A. Mostofi, P. D. Haynes, C.-K. Skylaris and M. C. Payne
    Nanotech 2006 Conference, 551–555 (2007)
  37. 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 (2006) [ONLINE JOURNAL|PDF]
  38. Elimination of basis set superposition error in linear-scaling density-functional theory calculations with local orbitals optimized in situ
    P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
    Chem. Phys. Lett. 422, 345 (2006) [ONLINE JOURNAL|PDF]
  39. 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) [ONLINE JOURNAL]
  40. 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 (2006) [ONLINE JOURNAL|PDF]
  41. 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 (2005) [ONLINE JOURNAL|PDF]
  42. 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) [ONLINE JOURNAL|PDF]
  43. ONETEP: linear-scaling density functional theory with plane waves
    P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne
    Scientific Highlight of the Month, Psi-k Newsletter 72, 78–91 (Dec 2005) [PDF]
  44. 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 (2003) [ONLINE JOURNAL|PDF]
  45. Nonorthogonal generalised Wannier function pseudopotential plane-wave method
    C.-K. Skylaris, A. A. Mostofi, P. D. Haynes and M. C. Payne
    Phys. Rev. B 66, 035119 (2002) [ONLINE JOURNAL|PDF]
  46. 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 (2002) [ONLINE JOURNAL]
  47. Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
    C.-K. Skylaris, A. A. Mostofi, P. D. Haynes and M. C. Payne
    Comput. Phys. Commun. 140, 315 (2001) [ONLINE JOURNAL|PDF]

PhD Thesis

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