STFC Hartree Centre

Established in 2012, the STFC Hartree Centre has a strong track record in accelerating the adoption of high performance technologies, delivering transformative gains in performance, productivity and time to market for UK industry. Backed by over £170 million in government funding and significant strategic partnerships​with organisations such as IBM and Atos​, the Hartree Centre is home to some of the most advanced computing, data intensive and AI technologies in the UK.

The Hartree Centre works with both academic researchers and companies in a wide range of industries, on projects including software development and optimisation, big data analytics, collaborative R&D and training. Industries sectors include materials chemistry, engineering and manufacturing, enabling technologies and data analytics, in addition to life sciences. 

Particular strengths of the centre are high performance computing and big data analytics to model, simulate and predict the structure of materials. These technologies can shed new light on properties, functions, structures, reactions and geometries down to molecular, atomic and quantum levels. These fields underpin half of the UK economy and play a key role in engineering, pharmaceutical and manufacturing industries. The Hartree Centre modelling and simulation facilities provide state-of-the-art analysis, verification, optimisation and prediction. 

Core capabilities of the STFC Hartree Centre include: 

  • Atomistic and mesoscale materials modelling
  • Data analytics
  • Machine learning and AI
  • High performance computing
  • Software optimization and Prediction

Previous highlight projects from the STFC Hartree Chemistry and Materials team

  • Exploring formulated products using atomistic & mesoscale modelling for property prediction and control
  • Catalyst technology modelled at the atomistic scale for optimised fuel cell performance
  • Packaging material innovations for greener products
  • Oil extraction processes enhanced through multi-scale modelling of complex fluids
  • Innovations in nanoelectronics through a deeper understanding of atomistic behaviour at material interfaces
  • Structured carbons including graphene, graphene oxide and nanotubes
  • Surfactants, emulsions and colloids
  • Biomaterials based on polymers and peptides
  • Inkjet printing of a wide range of functional materials
  • Crystallisation of functional materials