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Professor Mike Payne

Professor Mike Payne

Professor of Computational Physics

Director of EPSRC Centre for Doctoral Training in Computational Methods for Materials Science

Fellow of Pembroke College


Theory of Condensed Matter Group
Room 528, Mott Building
Cavendish Laboratory
19 J J Thomson Avenue

Cambridge CB3 0HE
Office Phone: +44 (0)1223 337254


Professor M.C. Payne holds the Chair of Computational Physics in the University of Cambridge. He has worked on first principles total energy calculations since 1985, is the author of the first principles total energy pseudopotential code CASTEP and has been involved in the development of the linear scaling code ONETEP and the LOTF (Learn-On-The-Fly) hybrid modelling scheme.  He was the 23rd most highly cited Physical Scientist in the UK between 1990 and 1999 – 2,869 citations (Institute for Scientific Information). He has published more than 250 papers which have had over 22,000 citations and his CASTEP software package has cumulative sales of $30million.

Research Interests

Over the last 30 years the combination of more powerful computers combined with better theoretical and numerical methods has allowed us to apply routinely quantum mechanical methods to compute a vast range of properties of molecules and materials. For instance, to  determine the most stable crystal structure for a particular combination of atoms even when this is not known experimentally. My group has played a leading role in this progress and continues to focus on the development of new tools and technologies which are designed to be accessible to all researchers.

Key Publications

"Iterative minimization techniques for ab-initio total energy calculations: molecular dynamics and conjugate gradients"  MC Payne, DC Allan, MP Teter, T. Arias and  JD Joannopoulos . Reviews of Modern Physics 64 1045 (1992).

"Understanding the catalytic behaviour of zeolites - a first principles study of the adsorption of methanol", R. Shah, M.C. Payne, M.-H. Lee and J.D. Gale, Science 271, 1395 (1996).

"Theoretical strength and cleavage of diamond", R.H. Telling, C.J. Pickard, M.C. Payne and J.E. Field, Phys.Rev.Lett. 84, 5160 (2000).

“Introducing ONETEP: Linear-scaling density functional simulations on parallel computers”, C.K. Skylaris, P.D. Haynes, A.A. Mostofi and M.C. Payne J.Chem.Phys. 122, 084119 (2005).

“Low speed fracture instabilities in a brittle crystal”, J.R. Kermode, T. Albaret, D. Sherman,  N. Bernstein, P. Gumbsch, M.C. Payne, G. Csanyi and A. De Vita, Nature 455, 1224 (2008).

“Vanadium dioxide: a Peierls-Mott insulator stable against disorder”, C. Weber, D.D. O’Regan, N.D.M.  Hine, M.C. Payne, G. Kotliar and P.B. Littlewood, PRL 108, 256402 (2012).