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





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 lines of research include: 2D materials and twisted 2D heterostructures; multi-functional oxide materials; defects in nanostructures and at interfaces; structural, mechanical and transport properties of polymers and polymer nanocomposites; electronic, optical and transport properties of nanodevices; development of methods for linear-scaling density-functional theory; and local orbital and Wannier function methods for large-scale simulations.

Discover more by reading some of Arash Mostofi's recent research spotlights on his research group website ยป