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. He is a member of the Management Board of the Materials and Molecular Modelling Hub, which hosts the UK’s dedicated national Tier-2 High-Performance Computing facilities (Thomas and Young) for materials and molecular modelling. He is also a Trustee of the Psi-k Charity, a Europe-based, worldwide network of researchers working on the advancement of first-principles computational materials science.

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 the electronic and optical properties of 2D materials and twisted 2D heterostructures, adsorbates, defects and interfaces in materials, and multifunctional perovskite and layered perovskite oxides.

For more information, visit Arash Mostofi's research group website »



Liang X, Goodwin ZAH, Vitale V, et al., 2020, Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene, Physical Review B, Vol:102, ISSN:2469-9950, Pages:155146 – 1-155146 – 12

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, Vol:2, ISSN:1098-0121

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

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