Principal investigator


Arash Mostofi

Department of Materials (map)
Imperial College London
Exhibition Road
London SW7 2AZ
T: +44 (0)20 7594 8154

Read brief bio »

Post-doctoral researchers

  • Valerio Vitale (development and application of maximally-localised Wannier functions)
  • Laura Ratcliff (development and application of linear-scaling DFT)
  • Andrea Greco (development and application of linear-scaling DFT)

PhD students

Masters students

  • Wuwei Jin (hydrogen atoms on graphene)
  • Yiyuan (Amy) Wang (strain engineering the properties of perovskite oxide thin films from first-principles)
  • Shangyuan Li (first-principles multiscale modelling of adsorbates on graphene)


  • Fabiano Corsetti (PDRA 2015-17, development and application of linear-scaling DFT)
    Current position: Scientific Software Specialist, Quantumwise
  • Jordan Muscatello (PDRA 2013-16, theory and simulation of desalination membranes)
  • Nicholas Hine (PDRA 2009-12, large-scale DFT, nanostructures for energy)
    Current position: Assistant Professor, Department of Physics, Warwick University
  • Andrea Greco (PhD 2017, Development and application of first-principles methods for complex oxide surfaces and interfaces)
    Current position: Postdoctoral research associate, Imperial College London
  • Musab Khawaja (PhD 2016, Modelling the permeability of nitrile rubber)
    Current position: Applications Engineer in Data Science, Mathworks
  • Chenlu Cheng (visiting PhD student from Tsinghua University, 2015; defects in electroceramics)
  • Jawad AlSaei (PhD 2015, Theory and simulation of electronic and optical properties of thin film barium strontium titanate)
    Current position: Assistant Professor, School of Science, University of Bahrain
  • Rob Bell (PhD 2015, Large scale simulation of conduction in carbon nanotube networks)
    Current position: Senior Software Engineer at Mind Foundry
  • Richard Broadbent (PhD 2014, A model for polymer membranes)
    Current position: Technologist, Rolls Royce
  • Joseph Fallon (PhD 2014, Multiscale theory and simulation of barium titanate)
    Current position: HMRC
  • Lampros Andrinopoulos (PhD 2013, Including van der Waals interactions in first-principles electronic structure calculations)
    Current position: Teacher of Physics and Mathematics at Latymer Upper School
  • Fabiano Corsetti (PhD 2012, On the properties of point defects in silicon nanostructure from ab initio calculations)
    Current position: Scientific Software Specialist, Quantumwise
  • Matthew Shelley (PhD 2011, Theory and simulation of semiconducting nanowires for thermoelectric applications)
    Current position: Analyst, Accenture
  • David O’Regan (PhD 2011, On optimised projections for the ab initio simulation of strongly-correlated systems)
    Current position: Assistant Professor, School of Physics, Trinity College Dublin
  • Hatem Helal (PhD 2011, Including solvent effects in first-principles simulations of biological systems)
    Current position: Software Developer, MathWorks
  • Christopher Pointon (first-principles spectroscopy)
  • Jarand Narbuvold (MSc 2014, charge transport in molecular wires)
  • Nuttibase Charupeng (MEng 2016, durability of cementitious materials)
  • Khang Le (MEng 2016, band gap engineering of perovskite oxide materials)
  • Radu Miron (MSci 2016, algorithms for computing maximally-localised Wannier functions)
  • Behnam Najafi (MSci 2013, charge transport in semiconductor nanowires)
  • William Parfitt (MSci 2013, charge transport in semiconductor nanowires)
  • Bradley Bosher (MSci 2012, charge transport in molecular wires)
  • Daniel Benstock (MSci 2012, charge transport in molecular wires)
  • Nina Kearsey (MSci 2010, MSc 2011, magnetic organic thin films)
  • Elsen Tjhung (MSci 2009, mechanical properties of amyliod fibrils)
  • Keenan Zhuo (MSci 2009, mechanical properties of amyloid fibrils)
  • Eoin Kelly (UG 2016, first-principles study of the ground state of epitaxially-strained PbZrO3 thin films)
  • Krishna (Gavin) Seegoolam (UG 2016, high-throughput computational workflows for functional oxides)
  • Irina Mahmad-Rasid and Pawel Palczynski (UG 2014, development of online rubrics for undergraduate assessment)
  • Jack Kemp (UG 2014, electronic transport in carbon nanotube networks)
  • Raguram Subramaniam (UG 2011, phase transformations in gold)
  • Nilpesh Patel (UG 2010, phase transformations in gold)
  • David Schnoerr (UG 2010, phase transformations in gallium)