Arash Mostofi

Dr Arash Mostofi

Reader; Co-Director of the Thomas Young Centre for Theory and Simulation of Materials

Bessemer B332, Department of Materials


Arash is a Reader in the Departments of Materials and Physics at Imperial College London. His research is dedicated to the development and application of first-principles modelling tools for the theory and simulation of materials. He is an original author and developer of two major electronic structure simulation codes, ONETEP and Wannier90, used by hundreds of researchers worldwide. His research interests include defects and interfaces in semiconductors, electron transport in nanowires and nanotubes, and the structure and properties of perovskite oxide thin films.

Arash holds a first class degree in Natural Sciences and a PhD in Condensed Matter Theory, both from the University of Cambridge. Before joining Imperial College London in 2007 he held a Junior Research Fellowship in Cambridge and worked as a post-doctoral research associate at the Massachusetts Institute of Technology.

Arash is the Assistant Director of the Centre for Doctoral Training on Theory and Simulation of Materials at Imperial College London, co-Director of the Thomas Young Centre, the London Centre for Theory and Simulation of Materials, co-Director of the JCMaxwell-UK node of CECAM, sits on the Committee of the Computational Physics Group of the Institute of Physics, and is the Warden of Wilkinson & Weeks Hall of Residence. He is a recipient of the Imperial College Rector’s Award for Excellence in Pastoral Care (2009). In his spare time he enjoys hiking and learning Russian.


Materials lie at the heart of almost every modern technology and our research is dedicated to the application and development of theory and computational simulation tools for solving problems in materials. We develop and use methods at a wide range of length and time-scales, combining analytical theory, quantum mechanical first-principles simulations of interacting electrons and nuclei, atomistic simulations that use simpler models of interatomic bonding, coarse-grained molecular dynamics and Monte Carlo techniques. The state-of-the-art computational tools that are developed in our group are shared with the wider scientific community, either through commercial, academic or general public (open-source) license, to benefit the pursuit and dissemination of knowledge in this field.

Current projects

  • Defects in nanostructures and at interfaces
  • Multi-functional oxide materials, ferroelectrics
  • Polymer membranes and elastomers
  • Electron transport properties of nanodevices
  • Development of methods for linear-scaling density-functional theory
  • Local orbital and Wannier function methods for large-scale simulations

For more information visit Arash's research group website »