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, Probing disorder in 2CzPN using core and valence states, Physical Chemistry Chemical Physics, Vol:24, ISSN:1463-9076, Pages:23329-23339
et al., 2022, Tackling Disorder in γ‐Ga <sub>2</sub> O <sub>3</sub>, Advanced Materials, Vol:34, ISSN:0935-9648, Pages:2204217-2204217
et al., 2022, Tackling Disorder in gamma-Ga2O3, Advanced Materials, Vol:34, ISSN:0935-9648
et al., 2022, Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems, Journal of Chemical Theory and Computation, Vol:18, ISSN:1549-9618, Pages:3027-3038
et al., 2022, Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity, Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol:12, ISSN:1759-0876, Pages:1-28