Peter D Haynes
Peter D Haynes
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Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
CK Skylaris, PD Haynes, AA Mostofi, MC Payne
The Journal of chemical physics 122 (8), 2005
Nonorthogonal generalized Wannier function pseudopotential plane-wave method
CK Skylaris, AA Mostofi, PD Haynes, O Diéguez, MC Payne
Physical Review B 66 (3), 035119, 2002
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
NDM Hine, PD Haynes, AA Mostofi, CK Skylaris, MC Payne
Computer Physics Communications 180 (7), 1041-1053, 2009
Preconditioned iterative minimization for linear-scaling electronic structure calculations
AA Mostofi, PD Haynes, CK Skylaris, MC Payne
The Journal of chemical physics 119 (17), 8842-8848, 2003
Cellular uptake mechanisms of functionalised multi-walled carbon nanotubes by 3D electron tomography imaging
KT Al-Jamal, H Nerl, KH Müller, H Ali-Boucetta, S Li, PD Haynes, ...
Nanoscale 3 (6), 2627-2635, 2011
The ONETEP linear-scaling density functional theory program
JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ...
The Journal of chemical physics 152 (17), 2020
Are the structures of twist grain boundaries in silicon ordered at 0 K?
S von Alfthan, PD Haynes, K Kaski, AP Sutton
Physical review letters 96 (5), 055505, 2006
Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
NDM Hine, M Robinson, PD Haynes, CK Skylaris, MC Payne, AA Mostofi
Physical Review B 83 (19), 195102, 2011
Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
NDM Hine, J Dziedzic, PD Haynes, CK Skylaris
The Journal of chemical physics 135 (20), 2011
Total-energy calculations on a real space grid with localized functions and a plane-wave basis
AA Mostofi, CK Skylaris, PD Haynes, MC Payne
Computer physics communications 147 (3), 788-802, 2002
Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules
G Lever, DJ Cole, NDM Hine, PD Haynes, MC Payne
Journal of Physics: Condensed Matter 25 (15), 152101, 2013
Linear-scaling time-dependent density-functional theory in the linear response formalism
TJ Zuehlsdorff, NDM Hine, JS Spencer, NM Harrison, DJ Riley, ...
The Journal of Chemical Physics 139 (6), 2013
ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves
PD Haynes, CK Skylaris, AA Mostofi, MC Payne
physica status solidi (b) 243 (11), 2489-2499, 2006
Calculating optical absorption spectra for large systems using linear-scaling density functional theory
LE Ratcliff, NDM Hine, PD Haynes
Physical Review B 84 (16), 165131, 2011
Solvent effects on electronic excitations of an organic chromophore
TJ Zuehlsdorff, PD Haynes, F Hanke, MC Payne, NDM Hine
Journal of Chemical Theory and Computation 12 (4), 1853-1861, 2016
Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ
PD Haynes, CK Skylaris, AA Mostofi, MC Payne
Chemical physics letters 422 (4-6), 345-349, 2006
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
TJ Zuehlsdorff, PD Haynes, MC Payne, NDM Hine
The Journal of Chemical Physics 146 (12), 2017
Using ONETEP for accurate and efficient density functional calculations
CK Skylaris, PD Haynes, AA Mostofi, MC Payne
Journal of Physics: Condensed Matter 17 (37), 5757, 2005
Corrected penalty-functional method for linear-scaling calculations within density-functional theory
PD Haynes, MC Payne
Physical Review B 59 (19), 12173, 1999
Toward ab initio optical spectroscopy of the Fenna–Matthews–Olson complex
DJ Cole, AW Chin, NDM Hine, PD Haynes, MC Payne
The journal of physical chemistry letters 4 (24), 4206-4212, 2013
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