Supercomputing for materials simulation

May 09, 2014
Supercomputing for materials simulation
Combining quantum and classical physics is one of the biggest challenges in modelling.

The National Physical Laboratory (NPL) and international partners are using advanced supercomputers to develop a new framework for accurate materials simulation.

The partnership between NPL, IBM Research, the University of Edinburgh and the Hartree Centre for aims to help scientists understand and describe the complex interactions between , and how they are linked to a material's properties

The Science and Technology Facilities Council (STFC), which operates the Hartree Centre, has published a case study that explains how this work could help save costs in product development by predicting materials properties where experiments are difficult or expensive.

At NPL, materials simulation is a key tool used in measurement science to aid data interpretation. "Improving the accuracy of the model predictions is a critical step in developing innovative approaches to measurement challenges," explains NPL's Vlad Sokhan, who is working on the project.

Simulations on a fundamental level involve electrons and atoms. Electrons are fast, requiring quantum mechanical description, while atoms are significantly slower and described using classical dynamics. Developing complex methods which combine both quantum and classical parts is one of the biggest challenges in modelling.

The partnership has already successfully demonstrated a new method based on a coarse-grained electronic structure for a number of test cases, which would be impossible to tackle using other approaches. The continued success of the project has the potential to enable and increase the accuracy of materials simulation over a much wider range of conditions and environments.

Explore further: Quantum simulators developed to study inaccessible physical systems

More information: The full case study is available online: www.stfc.ac.uk/3168.aspx

add to favorites email to friend print save as pdf

Related Stories

Quantum model helps solve mysteries of water

Jun 04, 2013

A research team from the National Physical Laboratory (NPL), the University of Edinburgh and IBM's TJ Watson Research Center has revealed a major breakthrough in the modelling of water that could shed light ...

Improving electron control

Dec 05, 2013

In principle, the strange features of quantum mechanics can be accessed using single electrons as carriers of quantum information. However, while electrons can be captured in solid-state electrostatic traps, ...

Recommended for you

Acoustic tweezers manipulate cell-to-cell contact

24 minutes ago

Sound waves can precisely position groups of cells for study without the danger of changing or damaging the cells, according to a team of Penn State researchers who are using surface acoustic waves to manipulate ...

User comments : 0

Please sign in to add a comment. Registration is free, and takes less than a minute. Read more

Click here to reset your password.
Sign in to get notified via email when new comments are made.