Density-Functional Theory
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This group is led by Mike Payne, with Volker Heine, Gábor Csányi, Peter Haynes, Matthew Segall and Jonathan Yates. 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 exactly, even using the most powerful supercomputers. Methods based on density-functional theory (DFT) employ well-controlled approximations which make the calculations tractable but without the need for a priori assumptions which would compromise the first-principles approach. CASTEP, one of the earliest DFT codes, was originally developed in the group. It has recently been completely rewritten and is now maintained by a group associated with TCM. It is freely available to all UK academics and also commercially from Accelrys as part of the Materials Studio Package. Other research in the group focuses on developing new tools for use in combination with DFT, such as the calculation of NMR spectra, the new ONETEP linear-scaling code and hybrid schemes to expand the scope and scale of systems accessible to DFT. As well as providing insight into complex processes occuring in technologically important materials and biological molecules, DFT calculations can also predict the properties of new or hypothetical systems. We are committed to pushing back the boundaries of applications, making use of the Cambridge and Cranfield High Performance Computing Facility. Recent examples of our work include studies of hydrogen bonding in glutamic acid, defects and structural properties of nanotubes and the optoelectronic properties of boron nitride polymers (all pictured right).
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