2010 Maxwell medal and prize

Dr Peter Haynes

Imperial College London 

For his work on linear-scaling methods for large-scale first-principles simulation of materials based on density-functional theory, in particular his leading role in the development of the ONETEP code used in both academe and industry.

Peter Haynes is the principal architect and an author of the ONETEP code for simulating materials based on density functional theory: a first-principles approach to quantum mechanics. In contrast to traditional codes in which the computational time scales with the cube of the number of atoms, ONETEP scales linearly with system size. 

The significance of this work is that it has enabled the simulation of much larger systems, opening up areas of biology and materials science that were hitherto beyond the reach of such a fundamental treatment. Building on foundations laid by Roy McWeeny, Giulia Galli, David Vanderbilt, Walter Kohn and Mike Gillan, Haynes’ original contributions include the localised spherical-wave basis set, for which he derived analytic results for two-centre overlap and kinetic energy integrals, and the corrected penalty functional method. 

Since 2000 he has worked in collaboration with others, notably Chris-Kriton Skylaris (Southampton) and Arash Mostofi (Imperial), to implement a general purpose linear-scaling scheme for insulators that has culminated in the ONETEP code. His collaborators made essential contributions to the development of ONETEP, but the distinctive character of the code, such as the efficient optimisation of localised orbitals to their individual chemical environments in terms of a discrete Fourier basis, stemmed from ideas generated by his own earlier work. 

In 2004 ONETEP was adopted by Accelrys as the flagship product in a Nanotechnology Consortium that attracted more than 25 industrial and academic members worldwide. In 2008 ONETEP was released as a standalone product within the Materials Studio suite marketed by Accelrys and a separate inexpensive academic license is also available.