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., 2019, Designing a bioremediator: mechanistic models guide cellular and molecular specialization., Curr Opin Biotechnol, Vol:62, Pages:98-105
et al., 2019, Combining pseudopotential and all electron density functional theory for the efficient calculation of core spectra using a multiresolution approach, Journal of Physical Chemistry A, Vol:123, ISSN:1089-5639, Pages:4465-4474
Ratcliff LE, Genovese L, 2019, Pseudo-fragment approach for extended systems derived from linear-scaling DFT, Journal of Physics: Condensed Matter, Vol:31, ISSN:0953-8984
et al., 2018, Band structure interpolation using optimized local orbitals from linear-scaling density functional theory, Physical Review B, Vol:98, ISSN:2469-9950
et al., 2018, Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo, Physical Review Materials, Vol:2, ISSN:2475-9953