The accurate modelling of atomistic processes requires the solution of the equations of quantum mechanics. However, for systems of many interacting particles, these equations are far too difficult to solve, even using the most powerful supercomputers. The approach of density-functional theory (DFT) allows the properties of the ground-state of a system to be calculated within a set of well-controlled approximations. It is therefore possible to perform quantum-mechanical computer simulations from first principles or ab initio i.e. without making any assumptions about the behaviour of the system being studied.
Traditional DFT calculations require a computational effort which scales asymptotically as the cube of the system-size, as a result of the description of the system in terms of a set of extended wave functions. Reformulating DFT in terms of the single-particle density-matrix in principle allows calculations to be performed with a computational effort which scales only linearly with system-size. The results of my research in this area have been implemented in the ONETEP code.
The work of my research group focusses on developing and applying linear-scaling methods to systems as diverse as semiconducting nanorods, proteins and molecular crystals.
Arsenic, Gallium Arsenide, Molecular Crystals, Conjugated Polymers, Phase Transitions, Spectroscopy, Amyloid Fibrils, Nanorods, Nanostructures, CASTEP, Linear-Scaling DFT, ONETEP, Conjugated Polymers