To register for your free place at this talk please email Mike Jones (events@imperial.ac.uk).
Human prehistory is defined by materials: stone, bronze and iron. Today materials underpin almost all modern technologies. In the silicon age, computer simulation has established itself as a powerful tool both for developing existing materials and for inventing new ones.
First-principles simulations, based on solving the equations of quantum mechanics from scratch, provide the capability to predict how materials will behave before they have even been made. However in spite of advances in computer hardware, traditional calculations become prohibitively expensive for more than a few hundred atoms.
In this lecture I will describe the development of computational methods that are dramatically more efficient, enabling calculations on much larger scales. I will describe the implementation of this research within ONETEP – a general-purpose code employed by a growing community of academic and commercial users – and its challenges and opportunities.
Biography
Peter Haynes is Professor of Theory and Simulation of Materials in the Departments of Physics and Materials at Imperial. His research focuses on the development of linear-scaling methods for performing first-principles quantum-mechanical simulations and their application to materials science, nanotechnology and biological systems.
Peter spent his early career in Cambridge, pursuing his doctoral research at the Cavendish Laboratory followed by research fellowships at Magdalene and Sidney Sussex Colleges. In 2005 he won a Royal Society University Research Fellowship and moved to Imperial as a Reader in June 2007.
He was awarded the Maxwell Medal and Prize for Theoretical Physics by the Institute of Physics in 2010. He is the Director of the EPSRC Centre for Doctoral Training in Theory and Simulation of Materials and a member of the Scientific Advisory Committee of the European Psi-k network on the first-principles simulation of materials.