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
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
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
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
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
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
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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