List of works - Peter D Haynes

Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

scientific article published on 01 August 2013

Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon

scientific article published on 01 October 2007

Are the structures of twist grain boundaries in silicon ordered at 0 K?

scientific article published on 7 February 2006

Bromophenyl functionalization of carbon nanotubes: an ab initio study

scientific article published on 23 August 2013

Cellular uptake mechanisms of functionalised multi-walled carbon nanotubes by 3D electron tomography imaging

scientific article

Comment on "Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium" [J. Chem. Phys. 145, 154102 (2016)].

scientific article

Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)

scientific article published on 18 March 2020

Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209)

scientific article published on 18 March 2020

Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757)

scientific article published on 18 March 2020

Dynamical effects in ab initio NMR calculations: classical force fields fitted to quantum forces

scientific article published on August 2010

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules

scientific article published on 07 March 2013

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

scientific article published on 01 November 2011

Erratum: "Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon" [J. Chem. Phys. 127, 164712 (2007)]

scientific article published on 01 March 2020

Erratum: "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, 204107 (2015)].

scientific article published in June 2016

Experimental signature of a topological quantum dot

scientific article published on 11 November 2020

Implicit and explicit host effects on excitons in pentacene derivatives

scientific article published on 01 March 2018

Introducing ONETEP: linear-scaling density functional simulations on parallel computers

scientific article (publication date: 22 February 2005)

Linear-scaling density functional theory simulations of polar semiconductor nanorods

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

scientific article published on 01 September 2010

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals. ⬇️

scientific article published on November 2015

Linear-scaling time-dependent density-functional theory in the linear response formalism

scientific article published in August 2013

Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale.

scientific article

Methods for calculating forces within quantum Monte Carlo simulations

scientific article published on 3 February 2010

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

scientific article published on 01 December 2018

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red.

scientific article published in March 2017

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

scientific article published on 24 January 2008

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

scientific article published on 01 August 2013

Structural Relaxations in Electronically Excited Poly(para-phenylene)

scientific article published in Physical Review Letters

The ONETEP linear-scaling density functional theory program

scientific article published on 01 May 2020

Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex.

scientific article published on 27 November 2013

List of works by Peter D Haynes

Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon

Are the structures of twist grain boundaries in silicon ordered at 0 K?

Bromophenyl functionalization of carbon nanotubes: an ab initio study

Cellular uptake mechanisms of functionalised multi-walled carbon nanotubes by 3D electron tomography imaging

Comment on "Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium" [J. Chem. Phys. 145, 154102 (2016)].

Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)

Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209)

Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757)

Dynamical effects in ab initio NMR calculations: classical force fields fitted to quantum forces

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

Erratum: "Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon" [J. Chem. Phys. 127, 164712 (2007)]

Erratum: "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, 204107 (2015)].

Experimental signature of a topological quantum dot

Implicit and explicit host effects on excitons in pentacene derivatives

Introducing ONETEP: linear-scaling density functional simulations on parallel computers

Linear-scaling density functional theory simulations of polar semiconductor nanorods

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals. ⬇️

Linear-scaling time-dependent density-functional theory in the linear response formalism

Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale.

Methods for calculating forces within quantum Monte Carlo simulations

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red.

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

Structural Relaxations in Electronically Excited Poly(para-phenylene)

The ONETEP linear-scaling density functional theory program

Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex.

Using ONETEP for accurate and efficient density functional calculations