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Fellows Directory

Michael Payne

Michael Payne

Professor Michael Payne FRS


Elected: 2008


Michael Payne is an outstanding physicist whose work focuses on first principles total energy calculations. Michael’s computational techniques have revolutionised materials design and facilitated the industrial application of quantum mechanical simulations. He is responsible for the widespread adoption of the total energy pseudopotential technique and is the original author of the CASTEP code.

He has developed robust, efficient minimisation techniques — critical for the ‘black box’ implementation of pseudopotential calculations, making the methodology accessible to non-experts. Michael also contributed to the development of optimal, minimal scaling algorithms for the computationally intensive parts of the calculations.

In addition, Michael was responsible for the implementation of codes on parallel computers, allowing the first fully optimised quantum mechanical calculations to be performed for systems containing hundreds of atoms. He has published over 250 scientific papers, gaining over 22,000 citations, and his CASTEP software package is widely used, achieving cumulative sales of US$30 million.

Interest and expertise

Subject groups

  • Astronomy and physics
    • Computational physics, Quantum theory
  • Chemistry
    • Chemistry, biological, Chemistry, materials
  • Engineering
    • Computer engineering (including software), Materials science (incl materials engineering)
  • Biochemistry and molecular cell biology
    • Biochemistry and molecular biology, Biophysics and structural biology


Quantum mechanical simulations,  , Density functional theory

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