A View from Academia: the Longest-term Perspective?

Peter Haynes

Imperial College London, United Kingdom


Peter Haynes is Professor of Theory and Simulation of Materials and Head of the Department of Materials at Imperial College London. His research interests focus on the development of new methods for performing first-principles quantum-mechanical simulations and their application to materials science, nanotechnology and biological systems.

His work has mainly focussed on methods for large-scale simulations where the computational effort scales linearly with system-size. 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 currently the Chair of the European Psi-k Network.


A View from Academia: the Longest-term Perspective?

The ONETEP code [1] is a software package that enables large-scale first-principles electronic structure calculations of real materials as a result of some distinctive features including the in situ optimisation of a set of local orbitals in terms of a basis set equivalent to a set of plane-waves. This talk will reflect on the experience of engagement with industry at an unusually early stage of development, including an element of co-design of functionality to meet the needs of industrial users that evolved into a partnership that has lasted over 15 years.


[1] J. C. A. Prentice, J. Aarons, J. C. Womack, A. E. A. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, R. J. Clements, D. J. Cole, G. Constantinescu, F. Corsetti, S. M.-M. Dubois, K. K. B. Duff, J. M. Escartín, A. Greco, Q. Hill, L. P. Lee, E. Linscott, D. D. O'Regan, M. J. S. Phipps, L. E. Ratcliff, Á. Ruiz Serrano, E. W. Tait, G. Teobaldi, V. Vitale, N. Yeung, T. J. Zuehlsdorff, J. Dziedzic, P. D. Haynes, N. D. M. Hine, A. A. Mostofi, M. C. Payne, C.-K. Skylaris. The ONETEP linear-scaling density functional theory program. J. Chem. Phys. 152, 174111 (2020). DOI: 10.1063/5.0004445