Building next generation materials simulation tools with NPL

The UK’s National Physical Laboratory (NPL) and international collaborators are developing a new framework for accurate simulation of material properties using the high performance computing power of the STFC Hartree Centre.


Materials simulation is of growing importance to both industry and the scientific community, as it can be used to save costs in product development by predicting materials properties where experiments are difficult or uneconomical. At NPL, materials simulation is becoming a key tool used in measurement science to aid data interpretation. Simulations on a fundamental level involve electrons and atoms. Electrons are fast, requiring quantum mechanical description, while atoms are significantly slower and are described using classical dynamics. Development of complex multiscale methods combining quantum and classical parts together is one of the biggest challenges in modelling.


A unique partnership between the UK’s National Physical Laboratory, IBM Research, the University of Edinburgh and the Hartree Centre has emerged to develop a radical new strategy for materials simulation based on a coarse-grained electronic structure that dramatically improves the accuracy of classical simulations at a fraction of the cost of full quantum calculations. The team has now successfully demonstrated the method for a number of test cases, impossible to tackle using other approaches, which they ran using the Hartree Centre’s advanced supercomputing facilities.


These innovative new methods help scientists to understand and describe the complex interactions between atoms and molecules, and how they are linked to a material’s properties. These links can be exploited in the design of improved processes to handle such materials, providing long-term benefits to both fundamental research organisations and private businesses, initially focussing on biochemical and biophysical fields. The success of this project has the potential to enable and increase the accuracy of materials simulation over a much wider range of conditions and environments. For industry, this would mean less physical trials for systems in order to reach the optimum configuration, which increases productivity and reduces wastage of both time and resources in the early testing stages.

“NPL’s strategy commits us to delivering excellent science to maintain its national and international status as a leading National Measurements Institute. Improving the accuracy of the model predictions is a critical step in developing innovative approaches to measurement challenges. Without the HPC computing capabilities of the Hartree Centre, we wouldn’t be able to complete our mission.”

Vlad Sokhan, NPL

Join Newsletter

Provide your details to receive regular updates from the STFC Hartree Centre.