Dr David J. Wales

Telephone: 01223 336354, FAX: 01223 336354

Electronic mail: dw34@cam.ac.uk

The study of energy landscapes holds the key to resolving two of the most important contemporary problems in chemical physics, namely how a protein folds to its native state, and why structural glasses exhibit a wide range of puzzling behaviour.

For small molecules it is often possible to map out a complete reaction graph containing every permutational isomer and the transition states that link them. For small water clusters, this approach has enabled us to predict and interpret the tunneling splittings observed in recent far-infra-red vibration-rotation tunneling spectra recorded by the Saykally group in Berkeley. A basic understanding of fundamental rearrangement mechanisms is also essential to explain the formation and behaviour of molecules ranging from fullerenes to borohydrides and carboranes.

For larger systems we can only obtain partial samples of the complete set of minima and transition states. Nevertheless, it is still possible to construct accurate partition functions and gain insight into relaxation dynamics from these samples. In particular, we have recently identified three different kinds of energy landscape which give rise to radically different behaviour. Together with previous work, these results explain how some systems can locate their global minimum easily, while others are always trapped as glasses.

A deeper understanding of the relation between thermodynamics, dynamics and the underlying potential energy surface has recently provided new insight into the global optimization problem. A simple transformation of the potential energy surface has led to the discovery of a number of new global minima for atomic and molecular clusters, including some of the structures shown below.

Selected Publications

Taking a Walk on a Landscape, Science, 2001, 293, 612.

A Microscopic Basis for the Global Appearance of Energy Landscapes, Science, 2001, 293, 2013.

Global Optimization of Clusters, Crystals and Biomolecules, Science, 1999, 285, 1368.

Polytetrahedral Clusters, Phys. Rev. Lett, 2001, 86, 5719.

Archetypal Energy Landscapes, Nature, 1998, 394, 758.

On the Thermodynamics of Global Optimization, Phys. Rev. Lett, 1998, 80, 1357.

From Topography to Dynamics on Multidimensional Potential Energy Surfaces of Atomic Clusters, Science, 1996, 271, 963.

Structure, Dynamics and Thermodynamics of Clusters: Tales From Topographic Potential Surfaces, Science, 1996, 271, 925.