Computer-based simulations offer an attractive approach to discover new materials and understand their properties at electronic and atomic level, which are essential for the design of specific applications.

Exploiting energy materials represents one of the grand challenges in computational materials science due to their large unit cell sizes (in some cases with more than thousand atoms). Studying the properties of such materials is even more challenging, and it requires accurate approaches like density functional theory (DFT) methods that scale cubically with system sizes. 

With recent developments in computing hardware and advanced computational algorithms in DFT codes for periodic systems, it has become realistic to perform accurate calculations on large systems. This allows groundbreaking research to be performed, in order to unravel some of the most complex structures and intriguing properties of new energy materials.

Aiming for a better fundamental understanding and driven by the need of a faster materials discovery process, we are collaborating with our experimental colleagues, and we are running atomistic simulations on a wide range of energy materials, including metal hydrides, complex metal hydrides, metal oxides, perovskites, zeolites, and metal-organic frameworks. These materials are being explored for applications in hydrogen storage, carbon capture, catalysis, thermoelectric energy harvesting and electrochemical power generation.

We have expertise in the modelling of both molecular and extended materials, using a combination of static and dynamic approaches. We are also interested in the application of high-throughput screening and machine learning algorithms for mapping composition-structure-property relationships of materials.

We have access to several high performance computing (HPC) facilities, including Athena (a regional Tier-2 facility established by HPC Midlands Plus) and ARCHER (the UK National Supercomputing Service), which can be used for computationally demanding tasks in our simulations.