Case study

Modelling materials with ab initio electronic structure software (CASTEP)

CASTEP is a computer code used to develop new materials in the chemical, pharmaceutical, semiconductor, automotive and aerospatial industries. Research at York is ensuring the code retains its leading edge for calculating the properties of materials from first principles.

The battery of an electric vehicle engine.

The issue

CASTEP is a robust and powerful materials modelling code built upon quantum mechanics within the Density Functional Theory (DFT) formulation. CASTEP uses DFT to simulate the physical, chemical and electronic properties of new and existing materials.

The quantum mechanical accuracy of this approach allows many material and chemical properties to be predicted with no experimental input, providing insight into physical phenomena even under extreme conditions that cannot be replicated in a laboratory.

CASTEP has been widely used in the chemical, pharmaceutical, semiconductor, automotive and aerospatial industries. But for it to maintain its market-leading position, the code needs to continuously evolve.

The research

The research and development behind CASTEP began in 1999 with the formation of the CASTEP Developers’ Group (CDG), a core team of academics at universities in the UK. The first complete version of CASTEP was released in 2002, and there have been new releases annually since then. Each new release incorporates new scientific capabilities and calculation speed increases.

The research at York underpins the more advanced functionality of CASTEP, such as the calculation of the electronic band structure, the phonon dispersion and many experimentally important spectra such as:

  • Nuclear Magnetic Resonance (NMR)
  • Electron Paramagnetic Resonance (EPR)
  • Electron Energy Loss Spectroscopy (EELS)
  • Raman spectroscopy

The York team has developed new algorithms and functionality, including spin-orbit coupling, advanced many-body van der Waals modelling and electron-phonon coupling. The team has also made significant technical developments including hybrid OpenMP-MPI parallelism and porting to ARM, GPU and Intel MIC architectures.

The outcome

CASTEP is licensed to the software company BIOVIA for sales to industry. It has been purchased by approximately 1,000 companies. Commercial applications include:

  • designing new battery materials to improve the performance of electric cars (Toyota)
  • developing organic electronic materials for light-weight flexible displays (Sony)
  • finding new catalysts for hydrogen-powered fuel cells (Johnson-Matthey).

CASTEP has generated world-wide commercial sales of $3m a year since 2013, despite competition from other commercial codes and free open-source alternatives. This success is based on continued innovations in the code, its new functionality, the implementation of new algorithms and better performance overall. Researchers at York continue to make substantial contributions to CASTEP, with an ever-growing number of projects.

Our collaboration is mutually beneficial for UKCP, UK academia, BIOVIA, and thousands of BIOVIA customers including hundreds of industrial users such as AstraZeneca, Boeing, Dow, Sony and Toyota.

Victor Milman
Senior Fellow, BIOVIA
Featured researcher
Matt Probert

Matt Probert

Professor Probert has been one of the leading developers of CASTEP since the late 1990s. He was co-author on all the seminal CASTEP papers, with over 1,000 citations per year. He has particular expertise in Density Functional Theory and the structure and dynamics of solids and liquids.

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Featured researcher
Phil Hasnip

Phil Hasnip

Dr Hasnip is a theoretical physicist and research software engineer and a lead author of the CASTEP program. He has over 20 years’ experience in ab initio materials modelling, with a particular interest in creating efficient, user-friendly software tools to aid experimental research. 

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