I am an EPSRC Early Career Research Fellow in the Department of Materials. My research centres around the development of new methods for first principles materials modelling, with a focus on simulating large systems containing several hundred to a few tens of thousands of atoms. I'm a developer of three codes which use density functional theory, and am interested both in the development of software which enables the efficient use of massively parallel computers, and in the application of such software to a range of materials and properties.
For more information, please also visit my research group website.
- 04/2017 - 11/2017: Research Associate, Department of Materials, Imperial College London
- 03/2014 - 03/2017: Postdoctoral Appointee, Leadership Computing Facility, Argonne National Laboratory, Illinois, USA
- 02/2012 - 02/2014: Postdoctoral Researcher, L_Sim Laboratory of Atomistic Simulation, CEA Grenoble, France
- 10/2011 - 12/2011: Research Assistant, Department of Materials, Imperial College London
- 10/2008 - 09/2011: PhD, Department of Materials, Imperial College London
- 10/2004 - 06/2008: MPhys Theoretical Physics (with a year in Europe), University of York
- 09/2006 - 05/2007: Erasmus exchange, L’Université des Sciences et Technologies de Lille, France
et al., 2022, Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems., J Chem Theory Comput, Vol:18, Pages:3027-3038
et al., 2022, Exploring metastable states in UO2 using hybrid functionals and dynamical mean field theory, Journal of Physics-condensed Matter, Vol:34, ISSN:0953-8984
et al., 2022, Lifetime effects and satellites in the photoelectron spectrum of tungsten metal, Physical Review B, Vol:105, ISSN:2469-9950
et al., 2021, Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity, Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN:1759-0876, Pages:1-28
et al., 2021, Structural and electronic effects of X-ray irradiation on prototypical [M(COD)Cl](2) catalysts, The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, Vol:125, ISSN:1089-5639, Pages:7473-7488