Imperial College London

Peter Haynes

Faculty of EngineeringDepartment of Materials

Head of Department of Materials



+44 (0)20 7594 5158p.haynes Website CV




Ms Sonia Tomasetig +44 (0)20 7594 6734




201BRoyal School of MinesSouth Kensington Campus





Peter is Professor of Theory and Simulation of Materials, a post held jointly between the departments of Materials and Physics and associated with the Thomas Young Centre. His research interests focus on the development of new linear-scaling methods for performing large-scale first-principles quantum-mechanical simulations and their application to materials science, nanotechnology and biological systems. He is an author of the ONETEP code and was awarded the Maxwell Medal and Prize for Computational Physics by the Institute of Physics in 2010. He is the Director of the EPSRC Centre for Doctoral Training in Theory and Simulation of Materials, which offers at least ten funded PhD studentships each year.

Peter studied Natural Sciences at Christ's College, Cambridge, specialising in Theoretical Physics, and completed his doctorate in the Theory of Condensed Matter group at the Cavendish Laboratory in 1998. After that he held the Thomas Nevile Research Fellowship at Magdalene College, the Ramon Jenkins Senior Research Fellowship at Sidney Sussex College and was a Royal Society University Research Fellow from 2005 until 2013. He joined Imperial College London in June 2007.

For more information, visit his personal web site or watch his inaugural lecture.

Selected Publications

Journal Articles

Siroki G, Lee DKK, Haynes PD, et al., 2016, Single-electron induced surface plasmons on a topological nanoparticle, Nature Communications, Vol:7, ISSN:2041-1723

Corsini NRC, Zhang Y, Little WR, et al., 2015, Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles, Nano Letters, Vol:15, ISSN:1530-6984, Pages:7334-7340

Ratcliff LE, Hine NDM, Haynes PD, 2011, Calculating optical absorption spectra for large systems using linear-scaling density functional theory, Physical Review B, Vol:84, ISSN:2469-9950

Avraam PW, Hine NDM, Tangney P, et al., 2012, Fermi-level pinning can determine polarity in semiconductor nanorods, Physical Review B, Vol:85, ISSN:1098-0121

Lever G, Cole DJ, Hine NDM, et al., 2013, Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules, Journal of Physics - Condensed Matter, Vol:25, ISSN:0953-8984

Zuehlsdorff TJ, Hine NDM, Spencer JS, et al., 2013, Linear-scaling time-dependent density-functional theory in the linear response formalism, Journal of Chemical Physics, Vol:139, ISSN:0021-9606

von Alfthan S, Haynes PD, Kaski K, et al., 2006, Are the structures of twist grain boundaries in silicon ordered at 0 K?, Physical Review Letters, Vol:96, ISSN:0031-9007

Haynes PD, Skylaris C-K, Mostofi AA, et al., 2006, ONETEP: linear-scaling density-functional theory with local orbitals and plane waves, Physica Status Solidi B - Basic Solid State Physics, Vol:243, ISSN:0370-1972, Pages:2489-2499

Cote M, Haynes PD, Molteni C, 2001, Boron nitride polymers: Building blocks for organic electronic devices, Physical Review B, Vol:63, ISSN:1098-0121

Haynes PD, Payne MC, 1997, Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations, Computer Physics Communications, Vol:102, ISSN:0010-4655, Pages:17-27

Haynes PD, Payne MC, 1999, Corrected penalty-functional method for linear-scaling calculations within density-functional theory, Physical Review B, Vol:59, ISSN:1098-0121, Pages:12173-12176

Skylaris CK, Mostofi AA, Haynes PD, et al., 2002, Nonorthogonal generalized Wannier function pseudopotential plane-wave method, Physical Review B, Vol:66, ISSN:1098-0121

Artacho E, Rohlfing M, Cote M, et al., 2004, Structural relaxations in electronically excited poly(para-phenylene), Physical Review Letters, Vol:93, ISSN:0031-9007

More Publications