Mike Gillan

(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. Contact details: Office: Lab 1 Room 3C1 Tel: +44 (0)20 7679 7049 Ext: 37049 Fax: +44 (0)20 7679 0595 Email: m.gillanucl.ac.uk

Research interests
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.

Other activities
Postgraduate Admissions Tutor and lecturer on third-year undergraduate course “Quantum Mechanics” in Department of Physics and Astronomy.

Recent Publications
M. J. Gillan, D. Alfè, J. Brodholt, L. Vočadlo and G. D. Price, “First-principles modelling of Earth and planetary materials at high pressures and temperatures”, Rep. Prog. Phys., 69, 1-77 (2006). A wide-ranging review of our own and other people’s work using first-principles quantum mechanics to investigate materials under extreme conditions in the deep interior of the Earth and the other planets.http://www.cmmp.ucl.ac.uk/~mjg/iop.pdf

L. Vočadlo, D. Alfè, M. J. Gillan, I. G. Wood and G. D. Price, “Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth’s core”, Nature, 424, 536-538 (2003). We question the long-held belief that iron in the Earth’s solid inner core has the hexagonal close-packed crystal structure. http://www.cmmp.ucl.ac.uk/~mjg/bcc.pdf

D. R. Bowler, R. Choudhury, M. J. Gillan and T. Miyazaki, “Recent progress with large-scale ab initio calculations: the Conquest code”, phys. stat. sol, 243, 989-1000 (2006). A review of the novel techniques we have developed over several years for the calculation of the energetics of large complex nanostructures using first-principles quantum mechanics. http://www.cmmp.ucl.ac.uk/~mjg/conquest_pss.pdf

Biographical details

• MA (physics), Oxford University (1965)
• D.Phil. (theoretical physics), Oxford University (1968)
• 1968 – 1970: post-doc Department of Physics and Astronomy, Univ. of Minnesota
• 1970 – 1988: Theoretical Physics Division, Atomic Energy Research Establishment, Harwell
• 1988 – 1998: Professor of Theoretical Physics, University of Keele
• 1998 – present: Professor of Physics, UCL.
• Awarded Dirac Medal of Institute of Physics for 2006.