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- Chris-Kriton Skylaris, P. D. Haynes, Arash A. Mostofi, Mike C. Payne
- The Journal of chemical physics
- 2005

We present ONETEP (order-N electronic total energy package), a density functional program for parallel computers whose computational cost scales linearly with the number of atoms and the number ofâ€¦ (More)

This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a parallel density-functional theory code for largescale first-principlesâ€¦ (More)

- Khuloud T Al-Jamal, Hannah Catherine Nerl, +8 authors Alexandra E. Porter
- Nanoscale
- 2011

Carbon nanotubes (CNTs) are being investigated for a variety of biomedical applications. Despite numerous studies, the pathways by which carbon nanotubes enter cells and their subsequentâ€¦ (More)

- S von Alfthan, P. D. Haynes, K. Kaski, Adrian P Sutton
- Physical review letters
- 2006

Contrary to previous simulation results on the existence of amorphous intergranular films at high-angle twist grain boundaries (GBs) in elemental solids such as silicon, recent experimental resultsâ€¦ (More)

An overview of the ONETEP (OrderN Electronic Total Energy Package) code is presented, focusing on the twin aims of overall linear scaling and controlled accuracy. The method is outlined, including aâ€¦ (More)

We present a novel real space formalism for ab initio electronic structure calculations. We use localized non-orthogonal functions that are expressed in terms of a basis set that is equivalent to aâ€¦ (More)

- Daniel J. Cole, Alex W. Chin, Nicholas D. M. Hine, P. D. Haynes, Mike C. Payne
- The journal of physical chemistry letters
- 2013

We present progress toward a first-principles parametrization of the Hamiltonian of the Fenna-Matthews-Olson pigment-protein complex, a molecule that has become key to understanding the role ofâ€¦ (More)

- P. D. Haynes, C.-K. Skylaris, Arash A. Mostofi, Michael C. Payne
- 2006

Basis set superposition error (BSSE) in density-functional calculations occurs when the extended Kohn-Sham orbitals are expanded in localised basis sets, but is absent when a plane-wave basis isâ€¦ (More)

- Tim J. Zuehlsdorff, Nicholas D. M. Hine, J. S. Spencer, Nicholas M. Harrison, David Jason Riley, P. D. Haynes
- The Journal of chemical physics
- 2013

We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large moleculesâ€¦ (More)

We present a method for calculating the kinetic energy of localized functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regionsâ€¦ (More)