Research Fellows Directory
Professor Peter Haynes
Imperial College London
Computer simulations are playing an increasingly important part in our society. For example, flight simulators allow pilots to be trained much more cheaply and safely than in the air. In science and technology, computer simulation is a powerful tool for understanding or even predicting complex processes in the materials needed to address contemporary challenges including energy, transport and the environment. Simulations are often used alongside conventional experiments, but they can also be used in situations where experiments would be too expensive or even impossible to perform – for instance, when studying materials in extreme conditions such as the high temperatures and pressures at the centre of the Earth.
So-called first-principles simulations can be used with some confidence to predict the properties of new materials because they are based on quantum physics that governs the atomic realm and determines how atoms combine to form the building blocks of materials: from semiconductor crystals in microchips to proteins in the body. However these simulations are extremely time-consuming and traditionally limited to a few hundred atoms at most.
My research focuses on the application and development of new first-principles simulation methods that are capable of tackling much larger collections of tens of thousands of atoms. These methods have been implemented in a computer program known as ONETEP that is now used by researchers in both academe and industry. Initial applications have been made in nanotechnology and biochemistry as the code is well-suited to the study of materials with features designed on the atomic scale and biomolecules such as proteins.
Interests and expertise (Subject groups)