Imperial College London

Dr Laura Ratcliff

Faculty of EngineeringDepartment of Materials

EPSRC Early Career Research Fellow







2M14Royal School of MinesSouth Kensington Campus





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



Fernando NK, Cairns AB, Murray CA, et al., 2021, Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]2 Catalysts., J Phys Chem A, Vol:125, Pages:7473-7488

Kalha C, Bichelmaier S, Fernando NK, et al., 2021, Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy, Journal of Applied Physics, Vol:129, ISSN:0021-8979, Pages:1-15

Okenyi MTO, Ratcliff LE, Walsh A, 2021, Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal, Physical Chemistry Chemical Physics, Vol:23, ISSN:1463-9076, Pages:2885-2890

Regoutz A, Wolinska MS, Fernando NK, et al., 2021, A combined density functional theory and x-ray photoelectron spectroscopy study of the aromatic amino acids, Electronic Structure, Vol:2, ISSN:2516-1075, Pages:1-11

Ratcliff L, Dawson W, Fisicaro G, et al., 2020, Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations, Journal of Chemical Physics, Vol:152, ISSN:0021-9606, Pages:1-28

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