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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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