Principal investigator
Professor Arash Mostofi
Department of Materials (map)
Imperial College London
Exhibition Road
London SW7 2AZ
T: +44 (0)20 7594 8154
E: a.mostofi@imperial.ac.uk
Post-docs and Research Fellows
- Dr Chengcheng Xiao (ONETEP Linear-Scaling DFT Software Development)
PhD students
- Kemal Atalar (electrons and phonons in moiré materials)
- Nikita Tepliakov (electronic and topological properties of graphene nanoribbons)
- Christopher Cheung (electronic and optical properties of moiré materials)
Masters students
- Johan Fu (MEng, twisted Xene bilayer materials)
- Yiru Jian (MSc, twisted Xene bilayer materials)
- Yue Pan (MSc, twisted Xene bilayer materials)
- Siyu Xiao (MSc, discovery of new electride materials)
Alumni (Post-docs and Research Fellows)
- Dr Indrajit Maity (Marie Skłodowska-Curie Individual Fellow 2021-2023, moiré materials, electronic structure methods)
Current position: Applied Physicist, Atlas Copco - Dr Valerio Vitale (PDRA 2017-2022, electronic structure software development, moiré materials)
Current position: Marie Skłodowska-Curie Fellow, University of Trieste - Dr Joseph Prentice (PDRA 2017-2019, excitations in complex environments, multi-physics embedding for large scale electronic structure)
Current position: Research Fellow, St Edmund Hall, University of Oxford - Dr Laura Ratcliff (PDRA 2017-18, development and application of linear-scaling DFT)
Current position: EPSRC Early Career Research Fellow and Lecturer, School of Chemistry, University of Bristol - Dr Andrea Greco (PDRA 2017, development and application of linear-scaling DFT)
Current position: Director, NextWave Consulting Italia - Dr Fabiano Corsetti (PDRA 2015-17, development and application of linear-scaling DFT)
Current position: Senior Quantum Simulation Engineer, Microsoft - Dr Jordan Muscatello (PDRA 2013-16, theory and simulation of desalination membranes)
Current position: Senior Data Scientist, ThoughtRiver - Prof Nicholas Hine (PDRA 2009-12, large-scale DFT, nanostructures for energy)
Current position: Professor, Department of Physics, Warwick University
Alumni (PhDs)
- Dr Chengcheng Xiao (PhD 2023, Theory and discovery of electride materials)
- Dr Christopher Keegan (PhD 2023, Understanding and controlling structural distortions underlying superconductivity in lanthanum cuprates)
- Dr Yiyuan (Amy) Wang (PhD 2021, First-principles simulation of charge injection at metal/polymer interfaces)
Current position: Research Associate, Peking University - Dr Martik Aghajanian (PhD 2021, Theory and simulation of electronic and optical properties of charged defects in two-dimensional semiconductors)
Current position: Data Science Analyst, Asda - Dr Zachary Goodwin (PhD 2021, Theory and simulation of moiré graphene multilayers)
Current position: Postdoctoral Fellow, Harvard University - Dr Jacek Golebiowski (PhD 2019, Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites)
Current position: Senior Applied Scientist (Machine Learning), Amazon - Dr Chris Ablitt (PhD 2019, Understanding and controlling uniaxial negative thermal expansion in Ruddlesden–Popper oxides)
Current position: Data Analysis Team Lead, Moixa - Dr Nicola Molinari (PhD 2018, Models of technological polymers)
Current position: Research Engineer, Bosch USA - Dr Andrea Greco (PhD 2017, Development and application of first-principles methods for complex oxide surfaces and interfaces)
Current position: Director, NextWave Consulting Italia - Dr Musab Khawaja (PhD 2016, Modelling the permeability of nitrile rubber)
Current position: Machine Learning Engineer, freelance - Dr Chenlu Cheng (visiting PhD student from Tsinghua University, 2015; defects in electroceramics)
Current position: Senior Engineer, China Electric Power Planning and Engineering Institute - Dr 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 - Dr Rob Bell (PhD 2015, Large scale simulation of conduction in carbon nanotube networks)
Current position: Technical Lead, Mind Foundry - Dr Richard Broadbent (PhD 2014, A model for polymer membranes)
Current position: Materials and Process Modelling Engineer, Rolls Royce - Dr Joseph Fallon (PhD 2014, Multiscale theory and simulation of barium titanate)
Current position: HMRC - Dr Lampros Andrinopoulos (PhD 2013, Including van der Waals interactions in first-principles electronic structure calculations)
Current position: Teacher and Tutor of Physics and Mathematics, Harrow School Online - Dr Fabiano Corsetti (PhD 2012, On the properties of point defects in silicon nanostructure from ab initio calculations)
Current position: Senior Quantum Simulation Engineer, Microsoft - Dr Matthew Shelley (PhD 2011, Theory and simulation of semiconducting nanowires for thermoelectric applications)
Current position: Analytics and Modelling Senior Manager, Mudano - Prof David O’Regan (PhD 2011, On optimised projections for the ab initio simulation of strongly-correlated systems)
Current position: Associate Professor, School of Physics, Trinity College Dublin - Dr Hatem Helal (PhD 2011, Including solvent effects in first-principles simulations of biological systems)
Current position: Research Scientist, Graphcore - Christopher Pointon (2008-09, first-principles spectroscopy)
Current position: Head of Services Pricing, Centrica
Alumni (Masters students)
- Zhipeng Guan (MSc 2023, discovery of new electride materials with theory and simulation)
- Mingyu Luo (MSc 2023, discovery of new electride materials with theory and simulation)
- Rongze Sun (MSc 2023, theory and simulation of twisted bilayer silicene from first-principles)
- Dewen Sun (MEng 2023, discovery of new electride materials with theory and simulation)
- Fenglin Zhong (MSc 2022, twisted trilayer heterostructures of TMDs)
- Yingshi Duo (MSc 2022, the bandstructure of twisted bilayer hBN)
- Haoshan Wang (MEng 2022, developing a Kolmogorov-Crespi potential for TaS2)
- Jiwen Yu (MEng 2022, computational investigation of twisted transition metal dichalcogenide trilayers)
- Sean Lau (MSc 2021, flat bands of heterostrained and twisted bilayer transition metal dichalcogenides)
- Haotian Zheng (MSc 2021, developing tight-binding parameters for the superconducting TMDs)
- Yidao Song (MSc 2021, ultra-flat band in twisted trilayer transition metal dichalcogenide MoSe2 and MoS2)
- Vivek Gogtay (MSci 2021, properties of AtABC quad-layer graphene)
- Xavier van Gorp (MSci 2021, modelling twisted AtAB graphene)
- Ines Gomes Padua (MEng 2021, charged defects in twisted bilayer graphene)
- Changxin Jiang (MSc 2020, theory and simulation of twisted bilayer graphene encapsulated by hBN)
- Ugne Kiudulaite (MSc 2020, strain engineering the propertied of RbPbI3 thin films)
- Michael Newns (MEng 2020, structural relaxations of twisted bilayer graphene encapsulated by hBN)
- Guangzhao Chen (MSc 2019, predicting the optical absorption of solvated organic molecules)
- Anas Siddiqui (MSc 2019, predicting the optical absorption of solvated organic molecules)
- Ruochen (Gary) Zhao (BEng 2019, predicting the colour of organic dyes using theory and simulation)
- Baptiste Bienvenu (MSc 2018, high-throughput workflows for structure and property determination in epitaxial perovskite oxides)
- Wuwei Jin (MSc 2017, hydrogen atoms on graphene)
- Yiyuan (Amy) Wang (MSc 2017, band-gap engineering of perovskite oxide thin films via epitaxial strain)
- Shangyuan Li (MSc 2017, multi-scale modelling of adsorbates on graphene)
- Jarand Narbuvold (MSc 2014, charge transport in molecular wires)
- Charles Johnson (MSci 2018, theory and simulation with maximally-localised Wannier functions)
- Frederico Delgado (MEng 2018, theory and simulation of thermoelectric materials)
- Thibaut Wohrer (MEng 2018, theory and simulation of thermoelectric materials
- 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)
Alumni (UROPs)
- Ruize Ma (UG 2022, 2023, theory and simulation of graphene nanoribbons)
- Christopher Cheung (UG 2020, 2021, Hartree interactions in twisted double bilayer graphene)
- Arta Safari (UG 2019, structural models for twisted bilayer materials)
- Vinul Wimalaweera (UG 2018, database-mining of negative thermal expansion materials)
- Jacob Robertson (UG 2018, development and application of Wannier90)
- Leon Zaporski (UG 2017, theory and simulation of grain boundaries)
- Tim Ekeh (UG 2017, theory and simulation of grain boundaries)
- 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)
