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ONETEP References

2017

  • Jolyon Aarons et al.,
    Predicting the Oxygen-Binding Properties of Platinum Nanoparticle Ensembles by Combining High-Precision Electron Microscopy and Density Functional Theory,
    Nano Letters 17 (2017) 4003-4012 ( abstract )
  • Alexander S. Fokas et al.,
    Evidence of Correlated Static Disorder in the Fenna–Matthews–Olson Complex,
    Journal of Physical Chemistry Letters 8 (2017) 2350-2356 ( abstract )
  • A. Moyassari, M. Unge, M. S. Hedenqvist, U. W. Gedde, and F. Nilsson,
    First-principle simulations of electronic structure in semicrystalline polyethylene,
    The Journal of Chemical Physics 146 (2017) 204901 ( abstract )
  • M. J. S. Phipps, T. Fox, C. S. Tautermann, and C.-K. Skylaris,
    Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein–Ligand Interactions,
    Journal of Chemical Theory and Computation 13 (2017) 1837–1850 ( abstract )
  • Laura E. Ratcliff et al.,
    Challenges in large scale quantum mechanical calculations,
    Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (2017) e1290 ( abstract )
  • Fabiano Corsetti, Arash A Mostofi and Johannes Lischner,
    First-principles multiscale modelling of charged adsorbates on doped graphene,
    2D Materials 4 (2017) 025070 ( abstract )
  • Valerio Vitale et al.,
    Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory,
    The Journal of Chemical Physics 146 (2017) 124115 ( abstract )
  • T. J. Zuehlsdorff, P. D. Haynes, M. C. Payne, and N. D. M. Hine,
    Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red,
    The Journal of Chemical Physics 146 (2017) 124504 ( abstract )
  • Joshua D. Elliott et al.,
    Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes,
    Advanced Science 4 (2017) 1600153 ( abstract )
  • Hong-Tao Xue et al.,
    Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates,
    Physical Chemistry Chemical Physics 19 (2017) 5617-5628 ( abstract )
  • Neil R. Wilson et al.,
    Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures,
    Science Advances 3 (2017) e1601832 ( abstract )
  • Niccolo R. C. CorsinI, Nicholas D. M. HinE, Peter D. HayneS, and Carla Molteni,
    Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals,
    Nano Letters 17 (2017) 1042-1048 ( abstract )
  • Gabriele Boschetto, Hong-Tao Xue, Jacek Dziedzic, Michal Krompiec, and Chris-Kriton Skylaris,
    Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics,
    The Journal of Physical Chemistry C 121 (2017) 2529-2538 ( abstract )
  • Niall J. English, John S. Tse,
    Equilibrium Born-Oppenheimer molecular-dynamics exploration of the lattice thermal conductivity of silicon clathrates,
    Computational Materials Science 126 (2017) 1-6 ( abstract )
  • Nicholas D M Hine,
    Linear-scaling density functional theory using the projector augmented wave method,
    Journal of Physics: Condensed Matter 29 (2017) 024001 ( abstract )

2016

  • Jolyon Aarons, Misbah Sarwar, David Thompsett, and Chris-Kriton Skylaris,
    Perspective: Methods for large-scale density functional calculations on metallic systems,
    The Journal of Chemical Physics 145 (2016) 220901 ( abstract )
  • Glenn Moynihan, Gilberto Teobaldi, and David D. O'Regan,
    Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+U based correction of self-interaction error,
    Physical Review B 94 (2016) 220104 ( abstract )
  • L. G. Verga et al.,
    Effect of graphene support on large Pt nanoparticles,
    Physical Chemistry Chemical Physics 18 (2016) 32713-32722 ( abstract )
  • James C. Womack, Narbe Mardirossian, Martin Head-Gordon, and Chris-Kriton Skylaris,
    Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package,
    The Journal of Chemical Physics 145 (2016) 204114 ( abstract )
  • Mikael Unge,
    Electron mobility edge in amorphous polyethylene,
    2016 IEEE International Conference on Dielectrics (2016) 828-831 ( abstract )
  • Steven Lukman et al.,
    Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering,
    Nature Communications 7 (2016) 13622 ( abstract )
  • Jacek Dziedzic et al.,
    TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field,
    The Journal of Chemical Physics 145 (2016) 124106 ( abstract )
  • Alex Albaugh et al.,
    Advanced Potential Energy Surfaces for Molecular Simulation,
    J. Phys. Chem. B 120 (2016) 9811-9832 ( abstract )
  • Sushant Kumar Behera, Pritam Deb and Arghya Ghosh,
    Driving electrocatalytic activity by interface electronic structure control in a metalloprotein hybrid catalyst for efficient hydrogen evolution,
    Phys. Chem. Chem. Phys. 18 (2016) 23220-23230 ( abstract )
  • David D. O'Regan and Gilberto Teobaldi,
    Optimization of constrained density functional theory,
    Physical Review B 94 (2016) 035159 ( abstract )
  • Daniel J Cole and Nicholas D M Hine,
    Applications of large-scale density functional theory in biology,
    Journal of Physics: Condensed Matter 28 (2016) 393001 ( abstract )
  • M. J. S. Phipps, T. Fox, C. S. Tautermann, and C.-K. Skylaris,
    Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design,
    Journal of Chemical Theory and Computation 12 (2016) 3135-3148 ( abstract )
  • Daniel J. Cole, Jonah Z. Vilseck, Julian Tirado-Rives, Mike C. Payne, and William L. Jorgensen,
    Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning,
    Journal of Chemical Theory and Computation 12 (2016) 2312-2323 ( abstract )
  • E W Tait, L E Ratcliff, M C Payne, P D Haynes and N D M Hine,
    Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory,
    Journal of Physics: Condensed Matter 28 (2016) 195202 ( abstract )
  • Gabriel C. Constantinescu and Nicholas D. M. Hine,
    Multipurpose Black-Phosphorus/hBN Heterostructures,
    Nano Letters 16 (2016) 2586-2594 ( abstract )
  • T. J. Zuehlsdorff, P. D. Haynes, F. Hanke, M. C. Payne, and N. D. M. Hine,
    Solvent Effects on Electronic Excitations of an Organic Chromophore,
    Journal of Chemical Theory and Computation 12 (2016) 1853-1861 ( abstract )
  • David H. P. Turban, Gilberto Teobaldi, David D. O'Regan, and Nicholas D. M. Hine,
    Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT,
    Physical Review B 93 (2016) 165102 ( abstract )
  • E Poli et al.,
    The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study,
    Journal of Physics: Condensed Matter 28 (2016) 074003 ( abstract )

2015

  • T. J. Zuehlsdorff, N. D. M. Hine, M. C. Payne and P. D. Haynes,
    Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals,
    J. Chem. Phys. 143 (2015) 204107 ( abstract )
  • Niccolo R. C. Corsini et al.,
    Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles,
    Nano Letters 15 (2015) 7334-7340 ( abstract )
  • Chris Sampson, Thomas Fox, Christofer S. Tautermann, Christopher Woods, and Chris-Kriton Skylaris,
    A "Stepping Stone" Approach for Obtaining Quantum Free Energies of Hydration,
    J. Phys. Chem. B 119 (2015) 7030-7040 ( abstract )
  • E. Poli, J. D. Elliott, N. D. M. Hine, A. A. Mostofi, G. Teobaldi,
    Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes,
    Materials Research Innovations 19 (2015) S272-S282 ( abstract )
  • Gabriel C. Constantinescu and Nicholas D. M. Hine,
    Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures,
    Physical Review B 91 (2015) 195416 ( abstract )
  • Benjamin M. Lowe, Chris-Kriton Skylaris, Nicolas G. Green,
    Acid-base dissociation mechanisms and energetics at the silica-water interface: An activationless process,
    Journal of Colloid and Interface Science 451 (2015) 231-244 ( abstract )
  • Jian-Hao Li, T. J. Zuehlsdorff, M. C. Payne and N. D. M. Hine,
    Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane,
    Physical Chemistry Chemical Physics 17 (2015) 12065-12079 ( abstract )
  • Robert A. Bell, Simon M.-M. Dubois, Michael C. Payne, Arash A. Mostofi,
    Electronic transport calculations in the ONETEP code: Implementation and applications,
    Computer Physics Communications 193 (2015) 78-88 ( abstract )
  • Francis P. Russell, Karl A. Wilkinson, Paul H.J. Kelly, Chris-Kriton Skylaris,
    Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code,
    Computer Physics Communications 187 (2015) 8-19 ( abstract )

2014

  • Louis P. Lee et al.,
    Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms,
    Journal of Chemical Theory and Computation 10 (2014) 5377-5390 ( abstract )
  • Stephen J. Fox, Jacek Dziedzic, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris,
    Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site,
    Proteins: Structure, Function, and Bioinformatics 82 (2014) 3335-3346 ( abstract )
  • Robert A. Bell, Michael C. Payne and Arash A. Mostofi,
    Does water dope carbon nanotubes?
    J. Chem. Phys. 141 (2014) 164703 ( abstract )
  • Greg Lever et al.,
    Large-Scale Density Functional Theory Transition State Searching in Enzymes,
    J. Phys. Chem. Lett. 5 (2014) 3614-3619 ( abstract )
  • Karl A. Wilkinson, Nicholas D. M. Hine, and Chris-Kriton Skylaris,
    Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils,
    J. Chem. Theory Comput. 10 (2014) 4782-4794 ( abstract )
  • Cedric Weber, Daniel J. Cole, David D. O'Regan, and Mike C. Payne,
    Renormalization of myoglobin-ligand binding energetics by quantum many-body effects,
    Proceedings of the National Academy of Sciences of the USA 111 (2014) 5790-5795 ( abstract )

2013

  • Martha V. Escarcega-Bobadilla et al.,
    Nanorings and rods interconnected by self-assembly mimicking an artificial network of neurons,
    Nature Communications 4 (2013) 2648 ( abstract )
  • Nevena Todorova, Levi Yeung, Andrew Hung, Irene Yarovsky,
    "Janus" Cyclic Peptides: A New Approach to Amyloid Fibril Inhibition?
    PLoS ONE 8 (2013) e57437 ( abstract )
  • Nevena Todorova, Adam J. Makarucha, Nicholas D. M. Hine, Arash A. Mostofi, and Irene Yarovsky,
    Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations,
    PLoS Comput Biol. 9 (2013) e1003360 ( abstract )
  • Daniel J. Cole, Alex W. Chin, Nicholas D. M. Hine, Peter D. Haynes, and Mike C. Payne,
    Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex,
    J. Phys. Chem. Lett. 4 (2013) 4206-4212 ( abstract )
  • J. Dziedzic, Q. Hill and C.-K. Skylaris,
    Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions,
    Journal of Chemical Physics 139 (2013) 214103 ( abstract )
  • Alvaro Ruiz-Serrano and Chris-Kriton Skylaris,
    Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations,
    Journal of Chemical Physics 139 (2013) 164110 ( abstract )
  • Karl Wilkinson, Chris-Kriton Skylaris,
    Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations,
    Journal of Computational Chemistry 34 (2013) 2446–2459 ( abstract )
  • Jonathan Laflamme Janssen, Jason Beaudin, Nicholas D M Hine, Peter D Haynes, and Michel Cote,
    Bromophenyl functionalization of carbon nanotubes: an ab initio study,
    Nanotechnology 24 (2013) 375702 ( abstract )
  • Niccolo R. C. Corsini, Andrea Greco, Nicholas D. M. Hine, Carla Molteni, and Peter D. Haynes,
    Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory,
    Journal of Chemical Physics 139 (2013) 084117 ( abstract )
  • Morad M. El-Hendawy, Niall J. English, Damian A. Mooney,
    Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods,
    Journal of Molecular Modeling 19 (2013) 2329–2334 ( abstract )
  • T. J. Zuehlsdorff et al.,
    Linear-scaling time-dependent density-functional theory in the linear response formalism,
    Journal of Chemical Physics 139 (2013) 064104 ( abstract )
  • Stephen J. Fox et al.,
    Free Energies of Binding from Large-Scale First-Principles Quantum Mechanical Calculations: Application to Ligand Hydration Energies,
    J. Phys. Chem. B 117 (2013) 9478–9485 ( abstract )
  • Alvaro Ruiz-Serrano and Chris-Kriton Skylaris,
    A variational method for density functional theory calculations on metallic systems with thousands of atoms,
    Journal of Chemical Physics 139 (2013) 054107 ( abstract )
  • Louis P. Lee, Daniel J. Cole, Chris-Kriton Skylaris, William L. Jorgensen, and Mike C. Payne,
    Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning,
    Journal of Chemical Theory and Computation 9 (2013) 2981–2991 ( abstract )
  • Laura E. Ratcliff and Peter D. Haynes,
    Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids,
    Physical Chemistry Chemical Physics 15 (2013) 13024–13031 ( abstract )
  • M. Heiss et al.,
    Self-assembled quantum dots in a nanowire system for quantum photonics,
    Nature Materials 12 (2013) 439–444 ( abstract )
  • Cedric Weber et al.,
    Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding,
    Physical Review Letters 110 (2013) 106402 ( abstract )
  • Greg Lever, Daniel J Cole, Nicholas D M Hine, Peter D Haynes and Mike C Payne,
    Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules,
    Journal of Physics: Condensed Matter 25 (2013) 152101 ( abstract )
  • Louis P. Lee, Daniel J. Cole, Mike C. Payne, Chris-Kriton Skylaris,
    Natural bond orbital analysis in the ONETEP code: Applications to large protein systems,
    Journal of Computational Chemistry 34 (2013) 429–444 ( abstract )
  • Jacek Dziedzic, Stephen J. Fox, Thomas Fox, Christofer S. Tautermann, Chris-Kriton Skylaris,
    Large-scale DFT calculations in implicit solvent - A case study on the T4 lysozyme L99A/M102Q protein,
    International Journal of Quantum Chemistry 113 (2013) 771–785 ( abstract )

2012

  • M. Unge, T. Christen, C. Tornkvist,
    Electronic structure of polyethylene - Crystalline and amorphous phases of pure polyethylene and their interfaces,
    2012 Annual Report Conference on Electrical Insulation and Dielectric Phenomena (2012) 525–530 ( abstract )
  • Cedric Weber et al.,
    Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder,
    Physical Review Letters 108 (2012) 256402 ( abstract )
  • Avaro Ruiz-Serrano, Nicholas D. M. Hine, and Chris-Kriton Skylaris,
    Pulay forces from localized orbitals optimized in situ using a psinc basis set,
    Journal of Chemical Physics 136 (2012) 234101 ( abstract )
  • Nicholas D M Hine, Philip W Avraam, Paul Tangney and Peter D Haynes,
    Linear-scaling density functional theory simulations of polar semiconductor nanorods,
    Journal of Physics: Conference Series 367 (2012) 012002 ( abstract )
  • David D. O'Regan, Mike C. Payne, and Arash A. Mostofi,
    Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities,
    Physical Review B 85 (2012) 193101 ( abstract )
  • Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney, and Peter D. Haynes,
    Fermi-level pinning can determine polarity in semiconductor nanorods,
    Physical Review B 85 (2012) 115404 ( abstract )

2011

  • David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne, and Arash A. Mostofi,
    Linear-scaling DFT+U with full local orbital optimization,
    Physical Review B 85 (2012) 085107 ( abstract )
  • Stephen J. Fox et al.,
    Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules,
    Journal of Chemical Physics 135 (2011) 224107 ( abstract )
  • Nicholas D. M. Hine, Jacek Dziedzic, Peter D. Haynes, and Chris-Kriton Skylaris,
    Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory,
    Journal of Chemical Physics 135 (2011) 204103 ( abstract )
  • Laura E. Ratcliff, Nicholas D. M. Hine, and Peter D. Haynes,
    Calculating optical absorption spectra for large systems using linear-scaling density functional theory,
    Physical Review B 84 (2011) 165131 ( abstract )
  • 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 (2011) 43001 ( abstract )
  • Daniel J. Cole et al.,
    Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity,
    PLoS Computational Biology 7 (2011) e1002096 ( abstract )
  • Fabiano Corsetti and Arash A. Mostofi,
    System-size convergence of point defect properties: The case of the silicon vacancy,
    Physical Review B 84 (2011) 035209 ( abstract )
  • David D. O'Regan, Mike C. Payne, and Arash A. Mostofi,
    Subspace representations in ab initio methods for strongly correlated systems,
    Physical Review B 83 (2010) 245124 ( abstract )
  • Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney, and Peter D. Haynes,
    Factors influencing the distribution of charge in polar nanocrystals,
    Physical Review B 83 (2010) 241402 ( abstract )
  • Nicholas D. M. Hine et al.,
    Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals,
    Physical Review B 83 (2010) 195102 ( abstract )
  • Stephen Fox, Hannes G. Wallnoefer, Thomas Fox, Christofer S. Tautermann, and Chris-Kriton Skylaris,
    First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure,
    Journal of Chemical Theory and Computation 7 (2011) 1102–1108 ( abstract )

2010

  • D. J. Cole, C.-K. Skylaris, E. Rajendra, A. R. Venkitaraman and M. C. Payne,
    Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations,
    Europhysics Letters 91 (2010) 37004 ( abstract )
  • 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,
    Journal of Chemical Physics 133 (2010) 114111 ( abstract )
  • David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne, and Arash A. Mostofi,
    Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions,
    Physical Review B 82 (2010) 081102 ( abstract )
  • Nicholas Zonias, Pavlos Lagoudakis and Chris-Kriton Skylaris,
    Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods,
    J. Phys.: Condens. Matter 22 (2010) 025303 ( abstract )

2009

  • M. Robinson, P. D. Haynes,
    Linear-scaling first-principles study of a quasicrystalline molecular material,
    Chemical Physics Letters 476 (2009) 73–77 ( abstract )
  • N. D. M. Hine, P. D. Haynes, A. A. Mostofi, C.-K. Skylaris, M. C. Payne,
    Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP,
    Computer Physics Communications 180 (2009) 1041–1053 ( abstract )
  • Quintin Hill and Chris-Kriton Skylaris,
    Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations,
    Proc. R. Soc. A 465 (2009) 669–683 ( abstract )

2008

  • P D Haynes, C-K Skylaris, A A Mostofi and M C Payne,
    Density kernel optimization in the ONETEP code,
    J. Phys.: Condens. Matter 20 (2008) 294207 ( abstract )
  • Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi and Mike C Payne,
    Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code,
    J. Phys.: Condens. Matter 20 (2008) 064209 ( abstract )

2007

  • Chris-Kriton Skylaris and Peter D. Haynes,
    Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon,
    J. Chem. Phys. 127 (2007) 164712 ( abstract )
  • Arash A. Mostofi, Peter D. Haynes, Chris-Kriton Skylaris and Mike C. Payne,
    ONETEP: linear-scaling density-functional theory with plane-waves,
    Molecular Simulation 33 (2007) 551–555 ( abstract )

2006

  • Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi, and Mike C. Payne,
    Implementation of linear-scaling plane wave density functional theory on parallel computers,
    Phys. Stat. Sol. B 243 (2006) 973–988 ( abstract )
  • Lucy Heady, Marivi Fernandez-Serra, Ricardo L. Mancera, Sian Joyce, Ashok R. Venkitaraman, Emilio Artacho, Chris-Kriton Skylaris, Lucio Colombi Ciacchi and Mike C. Payne,
    Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations,
    J. Med. Chem. 49 (2006) 5141–5153 ( abstract )
  • Peter D. Haynes, Chris-Kriton Skylaris, Arash A. Mostofi and Mike C. Payne,
    ONETEP: linear-scaling density-functional theory with local orbitals and plane waves,
    Phys. Stat. Sol. B 243 (2006) 2489–2499 ( abstract )
  • Peter D. Haynes, Arash A. Mostofi, Chris-Kriton Skylaris and Mike C. Payne,
    ONETEP: linear-scaling density-functional theory with plane-waves,
    J. Phys.: Conference Series 26 (2006) 143–148 ( abstract )
  • Peter D. Haynes, Chris-Kriton Skylaris, Arash A. Mostofi and Mike C. Payne,
    Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ,
    Chem. Phys. Lett. 422 (2006) 345–349 ( abstract )

2005

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

2003

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

2002

  • Chris-Kriton Skylaris, Oswaldo Dieguez, Peter D. Haynes, and Mike C. Payne,
    Comparison of variational real-space representations of the kinetic energy operator,
    Phys. Rev. B 66 (2002) 073103 ( abstract )
  • Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Oswaldo Dieguez, and Mike C. Payne,
    Nonorthogonal generalized Wannier function pseudopotential plane-wave method,
    Phys. Rev. B 66 (2002) 035119 ( abstract )
  • Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, Mike C. Payne,
    Total-energy calculations on a real space grid with localized functions and a plane-wave basis,
    Computer Physics Communications 147 (2002) 788–802 ( abstract )

2001

  • Peter D. Haynes, David R. Bowler and Emilio Artacho,
    Report on the CECAM/ESF STRUC Psi-k Wokshop on "Local Orbitals and Linear-scaling ab initio calculations",
    Psi-k Newsletter 48 (2001) 36–66
  • Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes, Chris J. Pickard, Mike C. Payne,
    Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids,
    Computer Physics Communications 140 (2001) 315–322 ( abstract )
  • Chee K. Gan, Peter D. Haynes and Mike C. Payne,
    First-principles density-functional calculations using localized spherical-wave basis sets,
    Phys. Rev. B 63 (2001) 205109–205116 ( abstract )
  • Chee K. Gan, Peter D. Haynes and Mike C. Payne,
    Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations,
    Computer Physics Communications 134 (2001) 33–40 ( abstract )

2000

  • Peter D. Haynes and Mike C. Payne,
    An Ab Initio Linear-Scaling Scheme,
    Molecular Simulation 25 (2000) 257–264 ( abstract )

1999

  • Peter D. Haynes and Mike C. Payne,
    Corrected penalty-functional method for linear-scaling calculations within density-functional theory,
    Phys. Rev. B 59 (1999) 12173–12176 ( abstract )

1998

  • Peter D. Haynes and Mike C. Payne,
    Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional,
    Solid State Communications 108 (1998) 737–741 ( abstract )

1997

  • Peter D. Haynes and Mike C. Payne,
    Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations,
    Computer Physics Communications 102 (1997) 17–27 ( abstract )

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