Peter D. Haynes -- Publications

2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000

Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale, A. E. Goode, N. D. M. Hine, S. Chen, S. D. Bergin, M. S. P. Shaffer, M. P. Ryan, P. D. Haynes, A. E. Porter and D. W. McComb, Chem. Commun. 50, 6744-6747 (2014)
Toward ab initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex, Daniel J. Cole, Alex W. Chin, Nicholas D. M. Hine, Peter D. Haynes and Mike C. Payne, J. Phys. Chem. Lett. 4, 4206-4212 (2013)
Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: A Wannier interpolation study, Patricia K. Silas, Peter D. Haynes and Jonathan R. Yates, Phys. Rev. B 88, 134103 (2013)
Simulations of Nanocrystals Under Pressure: Combining Electronic Enthalpy and Linear-Scaling Density-Functional Theory, Niccolò R. C. Corsini, Andrea Greco, Nicholas D. M. Hine, Carla Molteni and Peter D. Haynes, J. Chem. Phys. 139, 084117 (2013)
Linear-scaling time-dependent density-functional theory in the linear response formalism, Tim J. Zuehlsdorff, Nicholas D. M. Hine, James S. Spencer, Nicholas M. Harrison, D. Jason Riley and Peter D. Haynes, J. Chem. Phys. 139, 064104 (2013)
Ab initio calculations of the optical absorption spectra of C₆₀-conjugated polymer hybrids, Laura E. Ratcliff and Peter D. Haynes, Phys. Chem. Chem. Phys. 15, 13024-13031 (2013) OPEN ACCESS
Bromophenyl functionalization of carbon nanotubes: an ab initio study, Jonathan Laflamme Janssen, Jason Beaudin, Nicholas D. M. Hine, Peter D. Haynes and Michel Côté, Nanotechnology 24, 375702 (2013)
Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules, Greg Lever, Daniel J. Cole, Nicholas D. M. Hine, Peter D. Haynes and Mike C. Payne, J. Phys.: Condens. Matter 25, 152101 (2013); highlighted by IOPscience OPEN ACCESS

Linear-scaling density functional theory simulations of polar semiconductor nanorods, Nicholas D. M. Hine, Philip W. Avraam, Paul Tangney and Peter D. Haynes, J. Phys.: Conf. Ser. 367, 012002 (2012)
Fermi level pinning can determine polarity in semiconductor nanorods, Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney and Peter D. Haynes, Phys. Rev. B 85, 115404 (2012)

Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory, N. D. M. Hine, J. Dziedzic, P. D. Haynes and C.-K. Skylaris, J. Chem. Phys. 135, 204103 (2011)
Calculating optical absorption spectra for large systems using linear-scaling density-functional theory, Laura E. Ratcliff, Nicholas D. M. Hine and Peter D. Haynes, Phys. Rev. B 84, 165131 (2011)
Cellular uptake mechanisms of functionalised multi-walled carbon nanotubes by 3D electron tomography imaging, K. T. Al-Jamal, H. Nerl, K. H. Müller, H. Ali-Boucetta, S. Li, P. D. Haynes, J. R. Jinschek, M. Prato, A. Bianco, K. Kostarelos and A. E. Porter, Nanoscale 3, 2627 (2011)
Factors influencing the distribution of charge in polar nanocrystals, Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney and Peter D. Haynes, Phys. Rev. B 83, 241402(R) (2011)
Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals, Nicholas D. M. Hine, Mark Robinson, Peter D. Haynes, Chris-Kriton Skylaris, Mike C. Payne and Arash A. Mostofi, Phys. Rev. B 82, 195102 (2011)

Truncated spherical-wave basis set for first-principles pseudopotential calculations, B. Monserrat and P. D. Haynes, J. Phys. A: Math. Theor. 43, 465205 (2010)
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)
Dynamical effects in ab initio NMR calculations: Classical force fields fitted to quantum forces, Mark Robinson and Peter D. Haynes, J. Chem. Phys. 133, 084109 (2010)
Methods for calculating forces within quantum Monte Carlo, A. Badinski, P. D. Haynes, J. R. Trail and R. J. Needs, J. Phys.: Condens. Matter 22, 074202 (2010)

Linear-scaling first-principles study of a quasicrystalline molecular material, M. Robinson and P. D. Haynes, Chem. Phys. Lett. 476, 73-77 (2009)
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, 1041-1053 (2009)

Diffusion Monte Carlo study of a valley-degenerate electron gas and application to quantum dots, G. J. Conduit and P. D. Haynes, Phys. Rev. B 78, 195310 (2008)
Density-functional investigation of the rhombohedral to simple-cubic phase transition of arsenic, P. Silas, J. R. Yates and P. D. Haynes, Phys. Rev. B 78, 174101 (2008)
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)
Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces, A. Badinski, P. D. Haynes and R. J. Needs, Phys. Rev. B 77, 085111 (2008)
Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code, Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi and Mike C. Payne, J. Phys.: Condens. Matter 20, 064209 (2008)

Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon, Chris-Kriton Skylaris and Peter D. Haynes, J. Chem. Phys. 127, 164712 (2007)
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, 551-555 (2007)

Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ, P. D. Haynes, C.-K. Skylaris, A. A. Mostofi and M. C. Payne, Chem. Phys. Lett. 422, 345-349 (2006)
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, 143-148 (2006)
ONETEP: linear-scaling density-functional theory with local orbitals and plane waves, Peter D. Haynes, Chris-Kriton Skylaris, Arash A. Mostofi and Mike C. Payne, phys. stat. sol. (b) 243 2489-2499 (2006)
Are the structures of twist grain boundaries in silicon ordered at 0 K?, S. von Alfthan, P. D. Haynes, K. Kaski and A. P. Sutton, Phys. Rev. Lett. 96, 055505 (2006)
Implementation of linear-scaling plane wave density functional theory on parallel computers, Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi and Mike C. Payne, phys. stat. sol. (b) 243, 973-988 (2006)

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

Structural relaxations in electronically excited poly(para-phenylene), Emilio Artacho, M. Rohlfing, M. Côté, P. D. Haynes, R. J. Needs and C. Molteni, Phys. Rev. Lett. 93, 116401 (2004)

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

Material design from first principles: the case of boron nitride polymers, Michel Côté, Peter D. Haynes and Carla Molteni, J. Phys.: Condens. Matter 14, 9997-10009 (2002)
Comparison of variational real-space representations of the kinetic energy operator, Chris-Kriton Skylaris, Oswaldo Diéguez, Peter D. Haynes and Mike C. Payne, Phys. Rev. B 66, 073103 (2002)
Nonorthogonal generalized Wannier function pseudopotential plane-wave method, Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Oswaldo Diéguez and Mike C. Payne, Phys. Rev. B 66, 035119 (2002)
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, 788-802 (2002)

Report on the CECAM/ESF STRUC-Psi-k Workshop on "Local Orbitals and Linear-scaling ab initio Calculations", P. D. Haynes, D. R. Bowler and E. Artacho, Psi-k Newsletter 48, 36-66 (December 2001)
Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids, Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Chris J. Pickard and Mike C. Payne, Comput. Phys. Commun. 140, 315-322 (2001)
First-principles density-functional calculations using localized spherical-wave basis sets, C. K. Gan, P. D. Haynes and M. C. Payne, Phys. Rev. B 63, 205109 (2001)
Boron nitride polymers: Building blocks for organic electronic devices, Michel Côté, Peter D. Haynes and Carla Molteni, Phys. Rev. B 63, 125207 (2001)
Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations, C. K. Gan, P. D. Haynes and M. C. Payne, Comput. Phys. Commun. 134, 33-40 (2001)

Parallel fast Fourier transforms for electronic structure calculations, Peter D. Haynes and Michel Côté, Comput. Phys. Commun. 130, 130-136 (2000)
An Ab Initio Linear-Scaling Scheme, P. D. Haynes and M. C. Payne, Molecular Simulation 25, 257-264 (2000)
Corrected penalty-functional method for linear-scaling calculations within density-functional theory, P. D. Haynes and M. C. Payne, Phys. Rev. B 59, 12173-12176 (1999)
Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional, P. D. Haynes and M. C. Payne, Solid State Commun. 108, 737-741 (1998)
Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations, P. D. Haynes and M. C. Payne, Comput. Phys. Commun. 102, 17-27 (1997)