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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. The group is situated in three locations namely Daresbury Labs Warrington, Rutherford Appleton Laboratory Oxford and Imperial College London for more information on Imperial College see here. Much of the group's scientific programme is performed in collaboration with users of STFC'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.

The EPSRC's collaborative computational project in surfaces and interfaces

Materials Chemistry Consortium
A consortium for the exploitation of high performance computers using a wide range of materials modelling techniques .

Software Development

An all electron Gaussian basis set first principles simulation code implementing both Hartree Fock and density functional approaches in periodic systems.

A plane wave pseudo potential density functional code for systems periodic in three dimensions.

DL Visualize
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 0(molecules), 1(polymers), 2 (surfaces) and 3 (crystals) dimensions. DLV provides an interface to control and visulaise the output from several surface science applications from the CCP3 program library including CRYSTAL and DL-EXCURV.
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.
A version of DLV that supports a graphical user interface to the surface x-ray diffraction analysis software, a beta version is now available.

Upcoming Events

Ab initio Modelling in Solid State Chemistry Ab Intio Modelling in Solid State Chemistry - will take place at Imperial College London from 13 - 17 September 2010. This is a workshop on how to use the CRYSTAL programme containing Lectures and Tutorials hosted by the creators of CRYSTAL. Programme for the day

Past Events

Density Functional Methods for Experimental Spectroscopy This hands-on workshop was targeted towards experimentalists in Nuclear Magnetic Resonance (NMR), vibrational (IR, Raman, INS) and core-level spectroscopy (XANES/EELS) who wished to use density functional methods in their research. It would have also been of interest to computational researchers who wanted to incorporate results from these experimental techniques into their research.
CASTEP workshop 17th - 21st September 2007, University of YorkThe CDG held a five-day training workshop on the ab initio simulation package CASTEP at the University of York from the 17th to 21st September 2007. The lecturers were the CDG plus Professor Mike Payne (Cambridge University), Dr Jonathan Yates (Cambridge University) and Dr Johan Carlsson (Fritz-Haber Institute, Berlin).
MSSC2009 - Ab initio Modelling in Solid State Chemistry-for experienced users. The school was held from September 6th to September 11th 2009 at the Chemistry Departments of the Torino University. The morning sessions were devoted to lectures by experts. The afternoons were dedicated to practical sessions. In the tutorials it will be shown how to use the new capabilities of CRYSTAL09 and CRYSCOR. See Upcoming Events for the next workshop.
Ab initio Modelling in Solid State Chemistry- for new users. Ab Intio Modelling in Solid State Chemistry - took place at Imperial College London from 14th - 18th September 2009.The Department of Chemistry of Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council organized the tenth MSSC Summer School on the ab initio modelling of crystalline and defective solids with the CRYSTAL code. The capabilities of CRYSTAL09 were illustrated, with hands-on tutorials organized in the afternoon sessions. See Upcoming Events for the next workshop.
Introduction to Solid State Chemistry using CRYSTAL The main aim of the present course is to introduce the non-specialised potential users to solid state chemistry and quantum-mechanical modellisation of perfect and defective systems using Hartree-Fock, Density Functional Theory and hybrid levels of theory and atomic Gaussian basis sets. To this end, the CRYSTAL09 general-purpose program for the study of periodic solids, will be used to calculate the electronic structure and many different properties of representative materials in a series of practical sessions. No previous experience in using this kind of codes is required.
Ab initio simulation of crystalline solids: history and prospects The Theoretical Chemistry Group of the Torino University organized a two day meeting to celebrate the 70th birthday of Professor Cesare Pisani, who retired in September 2008. The meeting was held in Torino, in the Aula Magna del Rettorato, Via Verdi 8, on September 8th and 9th, 2008.
Local Correlation Methods: From Molecules to Crystals International workshop September 12-15th 2007. The workshop set up a platform for presenting and discussing results and progress in the development and application of local quantum chemical correlation methods, especially for crystals and other extended systems. It brought together the various theoretical groups which are currently working in this field. The workshop focused on method development and much time was be provided for individual discussions aside the regular seminar schedule.


CMSG has collaborations with the following research groups.  
 CMSG Quick links
The Group:
Nicholas Harrison
Keith Refson
Barry Searle
Barbara Montanari
Stanko Tomic
Christine Bailey
Leonardo Bernasconi
Dominik Jochym
Wuttikrai Busyaporn
The Group 1998
The Group 2002
The Group 2009