- (With Dr. D. Bowler): Development of the Conquest computer code for performing linear-scaling electronic-structure calculations on systems of many thousands of atoms.
- (With Prof. D. Alfè): Accurate calculation of surface formation energies and molecular adsorption energies using quantum Monte Carlo and quantum chemistry techniques. Development of novel techniques for calculating the thermodynamic properties and absolute desorption rates of molecules on surfaces.
- (With Prof. D. Alfè): The melting and other thermodynamic properties of transition metals at megabar pressures
Computer simulation of solids and liquids on the atomic scale, using a variety of techniques, including density functional theory, quantum Monte Carlo, quantum chemistry, and molecular dynamics. Application of these simulation techniques to study a variety of scientific problems, including materials under extreme conditions (particularly the physics and chemistry of the Earth’s core), the adsorption, desorption and reactions of molecules on surfaces, and the structure and energetics of nanostructures on semiconductor surfaces.
- S. J. Binnie, E. Sola, D. Alfe, and M. J. Gillan, in CCP5 Annual Conference on Surfaces and Interfaces, London, ENGLAND, 2009), p. 609.
- C. Cazorla, D. Alfe, and M. J. Gillan, Journal of Chemical Physics 130 (2009).
- H. Fox, M. J. Gillan, and A. P. Horsfield, Surface Science 603, 2171 (2009).
- J. S. Lardge, D. M. Duffy, and M. J. Gillan, Journal of Physical Chemistry C 113, 7207 (2009).
- A. S. Torralba, D. R. Bowler, T. Miyazaki, and M. J. Gillan, Journal of Chemical Theory and Computation 5, 1499 (2009).