Virtual Diffraction using CUDA
I am presently developing virtual diffraction software to compute diffraction patterns from atomistic models i.e. directly from atomic positions rather than from an a priori known structure. This technique has been shown to successfully generate diffractograms from short-range nano structures such as the weak I41/amd structure seen in neutron diffraction studies of hydrogen isotopes in palladium. Current work involves rewritting code to take advantage of the parallel processing capabilities of CUDA enabled graphics cards, see draft paper..
By applying William Friedman's 'Index of Coincidence' cryptoanalysis technique I have developed a interesting method to test for pseudo-periodicity in long strings of values from random number generators. This is computationally efficient scaling with N - the number of values rather than as some power of N. It has been tested successfully on strings of 1012 integer values on a home P.C. I must write this up at some point.
Ph.D. Hydrogen in Palladium
I have recently completed a Ph.D. in computational physics simulating the ordering and diffusion of hydrogen atoms in palladium. This involves writing and running Monte-Carlo simulations -- programs that simulate physical processes using very large numbers of pseudo-random events. These may be computationally rather intensive taking hours or days of run-time on a fast computer.
As part of this I have computed virtual diffraction patterns from atomistic models of H in Pd. Here 3d diffraction patterns were simulated directly from atomic positions permitting simulation of patterns generated by very short-range order i.e. crystalline regions only a few atoms in size or with partial ordering.
Poster presentation given at mh2014 -the 14th International Symposium on Metal_Hydrogen Systems (Poster)
Thesis submitted 2015 Computational Studies of Hydrogen in Palladium (Thesis)
M.Sc. Monte Carlo Modelling of Yttrium barium copper oxide superconductorI extended the project of a masters degree in computational physics with hopefully original research modelling oxygen diffusion within copper-oxide superconductors. I ended up spending a few years on this part-time :-)
A Simulation of Oxygen Diffusion within the high-temperature superconductor YBa2Cu3O6+x using the Monte-Carlo Technique (Report)