Recent technical and computational advances have cemented the position of DFT as the primary theoretical tool for the description of surface chemical processes on the atomic scale. Nowadays, DFT is regularly used to solve problems relating to semiconducting materials, for applications in the fields of electronics and optics. However, the difficulties posed by transition metals and reduced symmetry systems severely hampered the deployment of DFT in surface chemistry until the development of massively parallel computers in the 1990s. Into the 21st century, the future holds out the exciting prospect of applying the technique to gain important new insights into catalytic processes, and even biological systems. Specific projects underway at the present time include:
   K/CO co-adsorption on cobalt
   Benzene adsorption on nickel
   NO/CO adsorption on silver and platinum
   C/CH adsorption on platinum
For more details see the Surface Science Research Group Homepage.

In quantum mechanics, the state of a system of N electrons is described by a many-body wave-function which is a 3N-dimensional quantity and is impossible to calculate exactly using a standard mathematical technique. The Quantum Monte Carlo method offers an alternative efficient approach which accurately describes the interactions between electrons. Electrons repel one another because they are charged and because they must obey the Pauli exclusion principle. This results in a 'hole' being created around each electron, from which other electrons are excluded. The figure on the left shows the hole created by an electron in a real solid as calculated by Quantum Monte Carlo.
For more details see the Quantum Monte Carlo Group Homepage.

The advent of the computational grid urges the third wave in IT after the Internet and WWW. It would change dramatically human capabilities and society with enormous benefits and implications. Sooner or later, everybody is likely to be impacted by the grid in a similar way that we were by the Internet. Grid Computing is already moving from a research vision into production. In 2001, Forbes predicted the grid would be a US$20 trillion industry by the year 2020. The Centre for Grid Computing (CGC) is doing research on Data Storage, Data Mining/Data Warehousing and Data-Intensive Computing on the Grid platforms within the context of the Cambridge-Cranfield High Performance Computing Facility (CCHPCF).
For more details see the Centre for Grid Computing Homepage.