Imperial College London


Faculty of EngineeringDepartment of Materials

Professor of Theory and Simulation of Materials



+44 (0)20 7594 8154a.mostofi Website




Bessemer B332Royal School of MinesSouth Kensington Campus





Arash Mostofi is Professor of Theory and Simulation of Materials in the Departments of Materials and Physics at Imperial College London. He is the Director of the Centre for Doctoral Training on Theory and Simulation of Materials, and Director of the Thomas Young Centre at Imperial College London.

Arash's 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.

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Skylaris C-K, Haynes PD, Mostofi AA, et al., 2020, Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (vol 20, 064209, 2008), Journal of Physics-condensed Matter, Vol:32, ISSN:0953-8984

Haynes PD, Skylaris C-K, Mostofi AA, et al., 2020, Density kernel optimization in the ONETEP code (vol 20, 294207, 2008), Journal of Physics-condensed Matter, Vol:32, ISSN:0953-8984

Skylaris C-K, Haynes PD, Mostofi AA, et al., 2020, Using ONETEP for accurate and efficient O(N) density functional calculations (vol 17, 175757, 2005), Journal of Physics-condensed Matter, Vol:32, ISSN:0953-8984

Goodwin Z, Vitale V, Liang X, et al., 2020, Hartree theory calculations of quasiparticle properties in twisted bilayer graphene, Physical Review B: Condensed Matter and Materials Physics, ISSN:1098-0121

Gołębiowski JR, Kermode JR, Haynes PD, et al., 2020, Correction: Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites., Physical Chemistry Chemical Physics, Vol:22, ISSN:1463-9076, Pages:14375-14375

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