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The Computational Materials Science Group
The computational materials science group is concerned with the computer
simulation of material properties. Particular emphasis is placed on first
principles theory. The group collaborates widely in the development of these
techniques and their application to a variety of problems in condensed matter
physics, surface and materials science.
Much of the group's scientific programme is performed in collaboration
with users of SciTech's experimental facilities.
To this end the group also develops the underlying theoretical framework and
the computational tools for the interpretation of spectroscopy and diffraction
experiments. Many of these tools are collected in the CCP3 programme library.
Scientific Coordination
The coordination and support for large scale scientific collaborations is one of
the key activities of the group.
CCP3
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The EPSRC's collaborative computational project in surfaces and interfaces
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SRRTNet
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The global Synchrotron Radiation Research Theory Network-development of methods
for the analysis and interpretation of experimental synchrotron data
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UKCP
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A consortium for the development of plane-wave pseudopotential methods and the
exploitation of high performance computers in a wide range of scientific
applications.
Software Development
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CRYSTAL
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An all electron Gaussian basis set first principles simulation code implementing both
Hartree Fock and density functional approaches in periodic systems.
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CASTEP
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A plane wave pseudopotential density functional code for systems periodic in three dimensions.
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DL Visualize
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DLV is a graphical user interface for use with a variety of materials simulation software. Based on AVS/Express it is
able to display and edit structures periodic in both 2 (surfaces) and 3 (crystals) dimensions. Future versions will also
provide interfaces to control, and visualise the output from, surface science applications from the CCP3 program library.
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DL_EXCURV
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DL_EXCURV is a new code for the analysis of EXAFS data. The code supports single and multiple scattering
and is fully interfaced to the DLV package. The code has been developed as part
of the CCP3 project.
Recent Events
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Molecular and Solid State Quantum Chemistry
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A meeting in honour of Vic Saunders on the occasion of his retirement.
SciTech Daresbury Laboratory, June 2003
Collaborations
CMSG has collaborations with the following research groups.
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