Publications
- A. E. Goode, N. D. M. Hine,
P. D. Haynes, M. D. Ryan, A. E. Porter and D. W. McComb
Mapping oxidised carbon nanotubes with EELS
Submitted (2013).
- N. R. C. Corsini, A. Greco, N. D. M. Hine,
C. Molteni and P. D. Haynes
Simulations of Finite Systems Under Pressure:
Combining Electronic Enthalpy and Linear-Scaling Density-Functional Theory
Submitted (2013).
- T. J. Zuhlsdorff, N. D. M. Hine,
J. Spencer, N. M. Harrison, D. J. Riley and P. D. Haynes
Linear-scaling time dependent density-functional theory in the
linear response formalism
Submitted (2013).
[ARXIV]
- A. H. Heuer, T. Nakagawa, 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
Submitted (2013)
- J. Beaudin, J. Laflamme Janssen, N. D. M. Hine
, P. D. Haynes and M. Cote
Bromophenyl functionalization of carbon nanotubes:
an ab initio study.
Submitted (2013)
[ARXIV]
- A. J. Makarucha, N. Todorova, N. D. M. Hine, A. A. Mostofi, I. Yarovsky
Interactions of carbon nanomaterials with amyloidogenic peptides:
insights from multiscale theoretical simulations
Submitted (2013)
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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]
- 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.
Selected for the July 16, 2007 issue of Virtual Journal of Nanoscale Science & Technology.
Phys. Rev. B 76, 035403 (2007)
[ONLINE JOURNAL]
- 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
- 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
- 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]
- 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]
- 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]
- 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]