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



Ratcliff LE, Conduit GJ, Hine NDM, et al., 2018, Band structure interpolation using optimized local orbitals from linear-scaling density functional theory, Physical Review B, Vol:98, ISSN:2469-9950

Shin H, Benali A, Luo Y, et al., 2018, Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo, Physical Review Materials, Vol:2, ISSN:2475-9953

Ratcliff LE, Degomme A, Flores-Livas JA, et al., 2018, Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers, Journal of Physics-condensed Matter, Vol:30, ISSN:0953-8984

Ratcliff LE, Degomme A, Flores-Livas JA, et al., Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers, Journal of Physics: Condensed Matter, ISSN:0953-8984

Mohr S, Masella M, Ratcliff LE, et al., 2017, Complexity reduction in large quantum systems: fragment identification and population analysis via a local optimized minimal basis., Journal of Chemical Theory and Computation, Vol:13, ISSN:1549-9618, Pages:4079-4088

More Publications