Photo of Peter Haynes

Prof Peter Haynes

Professor of Theory and Simulation of Materials
tel: +44 (0)20 7594 5158
ext: 45158

Materials & Physics

Research interests:

First-principles electronic structure calculations
Linear-scaling methods for density-functional theory
Carbon nanostructures
Semiconductor nanoparticles
Organic and molecular Electronics


Peter is Professor of Theory and Simulation of Materials and Royal Society University Research Fellow at Imperial College London. He joined Imperial in June 2007 on a joint appointment between the departments of Materials and Physics. 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 by the Institute of Physics in 2010.

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 and Ramon Jenkins Senior Research Fellowship at Sidney Sussex College.


Density-functional theory (DFT) is a quantum-mechanical theory that allows the properties of materials to be calculated from first principles or ab initio i.e. without making any prior assumptions about how the system under study should behave. This means it can even predict the properties of materials that have not yet been made. DFT is popular because it is sufficiently accurate for many purposes at a computational cost that is relatively cheap.

The computational cost of conventional DFT calculations scales as the cube of the system-size, limiting traditional methods to a few hundred atoms. My research focuses on the development of linear-scaling methods, their implementation within the ONETEP code and their application to the study of nanoparticles and biological systems in particular. A distinctive feature of the ONETEP method is the optimization of local orbitals (as shown in a barium titanate crystal above) in a manner equivalent to the plane-wave pseudopotential method used in the most popular conventional DFT methods.

For more information please visit my personal web site.