Research Interests

Condensed Matter and Materials Physics

• Genetic Algorithms for structure prediction
• quantum properties of hydrogen in solids
• defects in silicon
• structural properties of water/ice
• liquid-liquid phase transitions
• flux lines phases in superconductors

Molecular Dynamics

• shock waves in solids
• ab initio molecular dynamics
• path integral ab initio molecular dynamics

CASTEP

• genetic algorithm for structure optimisation (ga.F90 module)
• path integral molecular dynamics (pimd.F90 module)
• molecular dynamics (md.F90 module)
• geometry optimisation (geometry.F90 module)
• Ewald sums (ewald.F90 module)
• potential type and operations (pot.F90 module)
• parameter reading/writing etc (parameters.F90 module)
• misc. bits, e.g. random number generation, matrix inversion, etc. (algor.F90 module)

Conceptual Foundation of Quantum Mechanics

• the transactional interpretation

Computer Languages

These are the slides from the 1-day meeting "Computer Languages for Scientific Computing" I organised at the IoP on 22nd April 2005

• fortran 90/95 by Dr Matt Segall (Cavendish Lab, Cambridge)
• C+ by Dr Gabor Csanyi (Cavendish Lab, Cambridge)
• C++ by Prof Jamshed Anwar (Institute of Pharmaceutical Innovation, Bradford)
• fortran 2003 by Prof John Reid (RAL, Oxford)
• python by Dr Paul Sherwood (CCLRC, Daresbury)
• java by Dr Mark Bull (EPCC, Edinburgh)
• tools by Graeme Parkin (NPL, London)

PYTHON

These are additional resources on teaching Python from Hans Fangohr of the University of Southampton:

• Teaching Computing To Large Classes
• Comparison of C, MATLAB and Python as Teaching Languages
• Using Visual Python and Real-Time 3d Visualisation to Enthuse Students