86 citations · 676 across the 23 of their papers we have counts for
12 papers · 1 filter
First principles study of ferroelastic twins in halide perovskites
Andrew R. Warwick, Jorge Íñiguez, Peter D. Haynes +1
We present an ab initio simulation of ferroelastic twins that were recently observed in methyl ammonium lead iodide. There are two inequivalent types of w…
Stacking faults and the γ-surface on {1-101} pyramidal planes in α-titanium
Adam J. Ready, Adrian P. Sutton, Peter D. Haynes +1
Using first principles methods we calculated the entire γ-surface of the first order pyramidal planes in α-titanium. Slip on these planes involving dislocations with c + a dislocat…
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, Jonathan R. Yates
The pressure dependence of the Fermi surface of arsenic is examined using the technique of Wannier interpolation, enabling a dense sampling of the Brillouin zone and the ability to…
Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids
Laura E. Ratcliff, Peter D. Haynes
A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C60 and the conjugated polymers poly(…
Linear-scaling time-dependent density-functional theory in the linear response formalism
Tim J. Zuehlsdorff, Nicholas D. M. Hine, James S. Spencer +3
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…
Calculating optical absorption spectra for large systems using linear-scaling density-functional theory
Laura E. Ratcliff, Nicholas D. M. Hine, Peter D. Haynes
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of locali…
Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
N. D. M. Hine, M. Robinson, P. D. Haynes +3
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conve…
Treatment of a semi-metal to metal structural phase transition: convergence properties of the A7 to sc transition of arsenic
Patricia Silas, Jonathan R. Yates, Peter D. Haynes
The material presented here is supplementary to the article entitled: "Density-functional investigation of the rhombohedral to simple cubic phase transition of arsenic"; it deals w…
Density-functional investigation of the rhombohedral to simple cubic phase transition of arsenic
Patricia Silas, Jonathan R. Yates, Peter D. Haynes
We report on our investigation of the crystal structure of arsenic under compression, focusing primarily on the pressure-induced A7 to simple cubic (sc) phase transition. The two-a…
Structural relaxations in electronically excited poly(para-phenylene)
Emilio Artacho, M. Rohlfing, M. Cote +3
Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated descrip…
Comparison of variational real-space representations of the kinetic energy operator
Chris-Kriton Skylaris, Oswaldo Dieguez, Peter D. Haynes +1
We present a comparison of real-space methods based on regular grids for electronic structure calculations that are designed to have basis set variational properties, using as a re…
Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids
Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes +2
We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restrict…