Publications

    LIST NO LONGER MAINTAINED. See here for a more up-to-date listing.

  1. J.-H. Li, T. J. Zuehlsdorff, M. C. Payne and N. D. M. Hine
    Tracing potential energy surfaces of electronic excitations via their transition origins: application to Oxirane
    Submitted (2014)
  2. G. Constantinescu, N. D. M. Hine
    Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures
    Submitted (2014)
  3. K. A. Wilkinson, N. D. M. Hine, and C.-K. Skylaris
    Hybrid MPI-OpenMP parallelism in the ONETEP linear-scaling electronic structure code: Application to the delamination of cellulose nano-fibrils
    J. Chem. Theory Comput. 10, 4782(2014) [ONLINE JOURNAL]
  4. A. E. Goode, N. D. M. Hine, S. Chen, S. D. Bergin, M. S. Shaffer, M. P. Ryan, P. D. Haynes, A. E. Porter and D. W. McComb
    Mapping functional groups on oxidized multi-walled carbon nanotubes at the nanometer scale
    Chem. Commun. 50, 6744 (2014). [ONLINE JOURNAL]
  5. S. T. Murphy, N. D. M. Hine
    Point Defects and non-stoichiometry in Li2TiO3
    Chem. Mater. 26, 1629 (2014) [ONLINE JOURNAL]
  6. D. J. Cole, A. W. Chin, N. D. M. Hine, P. D. Haynes and M. C. Payne
    Towards ab initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex
    J. Phys. Chem. Lett. 4, 4206 (2013). [ONLINE JOURNAL]
  7. N. Todorova, A.J. Makarucha, N. D. M. Hine, A. A. Mostofi, I. Yarovsky
    Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations
    PLoS Comput Biol 9, e1003360 (2013) [ONLINE JOURNAL]
  8. A. H. Heuer, T. Nakagawa, M. Z. Azar, D. B. Hovis, J. L. Smialek, B. Gleeson, N. D. M. Hine, H. Guhl, H-S. Lee, P. Tangney, W. M. C. Foulkes, and M. W. Finnis
    On the Growth of Al2O3 Scales
    Acta Materialia 61, 6670 (2013) [ONLINE JOURNAL]
  9. N. R. C. Corsini, A. Greco, N. D. M. Hine, C. Molteni and P. D. Haynes
    Simulations of Nanocrystals Under Pressure: Combining Electronic Enthalpy and Linear-Scaling Density-Functional Theory
    J. Chem. Phys. 139, 084117 (2013). [ONLINE JOURNAL] [ARXIV]
  10. J. Laflamme Janssen, J. Beaudin, N. D. M. Hine, P. D. Haynes and M. Cote
    Bromophenyl functionalization of carbon nanotubes: an ab initio study.
    Nanotechnology 24 375702 (2013) [ONLINE JOURNAL] [ARXIV]
  11. T. J. Zuhlsdorff, N. D. M. Hine, J. S. Spencer, N. M. Harrison, D. J. Riley and P. D. Haynes
    Linear-scaling time dependent density-functional theory in the linear response formalism
    J. Chem. Phys. 139, 064104 (2013). [ONLINE JOURNAL] [ARXIV]
  12. S. T. Murphy, N. D. M. Hine
    Supercell size convergence of formation energies for charged defects in complex materials
    Phys. Rev. B 87, 094111 (2013) [ONLINE JOURNAL] [ARXIV]
  13. G. Lever, D. J. Cole, N. D. M. Hine, P. D. Haynes, and M. C. Payne
    Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules
    J. Phys. Condens. Matter 25, 152101 (2013) [ONLINE JOURNAL] [ARXIV]
  14. C. Weber, D. D. O`Regan, N. D. M. Hine , P. B. Littlewood, G. Kotliar, and M. C. Payne, Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding
    Physical Review Letters 110, 106402 (2013) [ONLINE JOURNAL] [ARXIV]
  15. C. Weber, D. D. O'Regan, N. D. M. Hine , M. C. Payne, G. Kotliar, and P. B. Littlewood, Vanadium Dioxide: A Peierls-Mott insulator stable against disorder
    Physical Review Letters 108, 256402 (2012) [ONLINE JOURNAL]
  16. A. Ruiz-Serrano, N. D. M. Hine, and C.-K. Skylaris
    Pulay Forces from localised orbitals optimised in-situ using a psinc basis set
    J. Chem. Phys. 136, 234101 (2012) [ONLINE JOURNAL] [JOURNAL COVER IMAGE]
  17. N. D. M. Hine, P.W. Avraam, P. Tangney and P. D. Haynes
    Linear-Scaling Density Functional Theory Simulations of Polar Semiconductor Nanorods
    J. Phys. Conf. Ser. 367, 012002 (2012) [ONLINE JOURNAL]
  18. P. W. Avraam, N. D. M. Hine, P. Tangney and P. D. Haynes
    Fermi-level pinning can determine polarity in semiconductor nanorods
    Phys. Rev. B 85, 115404 (2012) [ONLINE JOURNAL]
  19. D. D. O'Regan, N. D. M. Hine, M. C. Payne and A. A. Mostofi
    Linear-scaling DFT+U for large strongly-correlated systems
    Phys. Rev. B 85, 085107 (2012) [ONLINE JOURNAL]
  20. N. D. M. Hine, J. Dziedzic, P. D. Haynes and C-K. Skylaris
    Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
    J. Chem. Phys. 135, 204103 (2011) [ONLINE JOURNAL]
  21. L. E. Ratcliff, N. D. M. Hine, and P. D. Haynes
    Calculating Optical Absorption Spectra for Large Systems using Linear-Scaling Density Functional Theory
    Phys. Rev. B. 84 165131 (2011) [ONLINE JOURNAL]
  22. 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]
  23. M. Barbagallo, T. Stollenwerk, J. Kroha, N.-J. Steinke, N. D. M. Hine, J.F.K. Cooper, C.H.W. Barnes, A. Ionescu, P.M.D.S. Monteiro, J.-Y. Kim, K.R.A. Ziebeck, C.J. Kinane, R.M. Dalgliesh, T.R. Charlton, and S. Langridge
    Thickness-dependent magnetic properties of oxygen-deficient EuO
    Phys. Rev. B 84, 075219 (2011) [ONLINE JOURNAL]
  24. P. W. Avraam, N. D. M. Hine, P. Tangney and P. D. Haynes
    Factors influencing the distribution of charge in polar nanocrystals.
    Phys. Rev. B 83 241402 (Rapid Comms.) (2011) [ONLINE JOURNAL]
  25. N. D. M. Hine, M. Robinson, P. D. Haynes, C.-K. Skylaris and M. C. Payne, A. A. Mostofi,
    Accurate ionic forces and geometry optimisation in linear-scaling density-functional theory with local orbitals
    Phys. Rev. B 83, 195102 (2011) [ONLINE JOURNAL]
  26. 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]
  27. 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.
    Chosen as an 'Editor's Suggestion' Article. Phys. Rev. B 82 081102 (Rapid Comms.) (2010) [ONLINE JOURNAL]
  28. M. Barbagallo, N. D. M. Hine, J. F. K. Cooper, N.-J. Steinke, A. Ionescu, C. H. W. Barnes, C.J. Kinane, R.M. Dalgliesh, T.R. Charlton, S. Langridge.
    Enhancement of the magnetic moment of oxygen deficient EuO.
    Phys. Rev. B 81, 235216 (2010) [ONLINE JOURNAL]
  29. N. D. M. Hine, K. Frensch, W. M. C. Foulkes, M. W. Finnis.
    Supercell Size Scaling of Formation Energies of Charged Defects.
    Phys. Rev. B 79, 024112 (2009) [ONLINE JOURNAL]
  30. 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]
  31. N. D. M. Hine, W. M. C, Foulkes
    Localization Lengths over Metal to Band Insulator transitions.
    J. Phys.: Condens. Matter. 19, 506212 (2007) [ONLINE JOURNAL]
  32. B. Wood, N. D. M. Hine, and W. M. C. Foulkes, P. Garcia-Gonzalez
    Quantum Monte Carlo calculations of the surface energy of an electron gas.
    Phys. Rev. B 76, 035403 (2007) [ONLINE JOURNAL]
  33. A. Sorouri, W. M. C. Foulkes, and N. D. M. Hine.
    Accurate and efficient method for the treatment of exchange in a plane-wave basis.
    J. Chem. Phys. 124, 064105 (2006) [ONLINE JOURNAL]

Theses

  1. N. D. M. Hine
    New Applications of Quantum Monte Carlo
    A dissertation submitted for the degree of Doctor of Philosophy at Imperial College London (2007) [PDF]

Posters

  1. N. D. M. Hine, A. A. Mostofi, P. D. Haynes
    Linear-Scaling Density Functional Theory with Tens of Thousands of Atoms: ONETEP
    Postdoc Event, Imperial College London, June 2010. [PDF]
  2. N. D. M. Hine, P. D. Haynes
    Linear-Scaling Density Functional Theory with Tens of Thousands of Atoms: ONETEP
    Total Energy and Force Methods, ICPT, Trieste, January 2009. [PDF]
  3. N. D. M. Hine, K. Frensch, W. M. C. Foulkes, M. W. Finnis
    Supercell Size Scaling of Formation Energies of Charged Defects
    CCP9 Conference, Robinson College, Cambridge, September 2008 [PDF]
  4. N. D. M. Hine, W. M. C. Foulkes
    Localisation Lengths in Density Functional Theory and Quantum Monte Carlo
    IoP Condensed Matter and Materials Physics Conference, Exeter, May 2006. [PDF]