Principal Investigator

LauraLaura Ratcliff is an EPSRC Early Career Research Fellow in the Department of Materials at Imperial College London.  She obtained an MPhys in Theoretical Physics from the University of York (2008), which included an Erasmus year at L’Université des Sciences et Technologies de Lille in France.  She then undertook a PhD in the Department of Materials at Imperial College London (2012).  She held postdoc positions at the Laboratory of Atomistic Simulation at CEA in Grenoble, France, followed by the Leadership Computing Facility at Argonne National Laboratory in the US.  She returned to Imperial College early 2017, beginning her fellowship late 2017.  Her research centres around the development of new methods for first principles materials modelling, with a focus on simulating large systems containing 1000s of atoms.  She develops three density functional theory codes – BigDFT, ONETEP and MADNESS.  Her interests lie in both the development of software for the efficient use of supercomputers and in applications to a diverse range of materials and properties.

Postdoctoral Researchers

MartinaMartina Stella is a research associate in the Department of Materials at Imperial College London. She obtained a master degree in Theoretical Chemistry from University of Naples Federico II. She spent her final year of master at the University of Cambridge carrying out her master project on applying quantum Monte Carlo methods (FCIQMC and CASINO) for excited states of molecules. She got her PhD from University of Bristol under the supervision of Prof. Fred Manby developing quantum embedding methods for molecular systems in the Molpro code. In 2015 she moved to King’s College London at the Department of Physics to work with Prof. Alessandro De Vita on the NOMAD project. At King’s she started to get interested in materials and big-data analysis within NOMAD. She also established collaborations with experimentalists for investigating the reactivity of molecules on surfaces upon soft landing using DFT methods and she started to work with classical MD for studying the viscosity of confined lubricants in extreme conditions, e.g high pressure and shear velocity. Both these topics are still of great interest to her. In 2018 she joined Imperial College to work with Dr. Laura Ratcliff on developing methods for the systematic multi-scale description of TADF-based OLED materials in the BigDFT code. Her research is quite diverse but a common factor is that she is interested in developing multi-scale methods for accurately describing the electronic structure of molecular and extended systems while reducing computational cost.

PhD Students

MatthewMatthew Okenyi is completing a PhD in the Centre for Doctoral Training on Theory and Simulation of Materials, and is interested in the mechanisms of polarization switching in organic ferroelectrics like croconic acid. Ferroelectrics are materials which exhibit a spontaneous, switchable electric polarization, and can be found in many devices such as non-volatile memory chips and infrared light sensors. Matthew’s research involves the use of density functional theory both to calculate material properties directly, and to parametrize and benchmark second principles models to eventually understand mesoscopic behaviour. He is jointly supervised by Dr. Laura Ratcliff and Prof. Aron Walsh

KritamKritam Thapa is a PhD student in the Department of Materials at Imperial College London.  His research centres around simulating TADF materials for OLEDs using density functional theory. He obtained his master’s degree in physics (MPhys) from University of Kent in 2018. His interest in density functional theory (DFT) began during his final year master’s project, which involved the use of DFT with Molecular Dynamic Annealing (MDA) simulations to search structures of Hybrid Perovskites under the supervision of Dr. Nicholas Bristowe. He joined Dr. Laura Ratcliff’s research group in the Department of Materials at Imperial College London in 2018 and undertook the project of simulating TADF materials for OLEDs using DFT.

Masters Students

gongGong Guanxi is a postgraduate MSc student in the Department of Materials in Imperial College London. He obtained his Bachelor’s degree of Engineering from Tongji University. During his undergraduate years, he was involved in two projects. The first is about the forming of geopolymer, an inorganic polymer. The second is about the synthesis of photoinitiators. In his postgraduate career, he wanted to try something related to computational simulation of materials, a field he had never set foot in before. In Dr. Laura Ratcliff’s group, his project is to simulate the X-ray radiation damage in small molecule by using density functional theory (DFT), for which he is co-supervised by Dr. Anna Regoutz at University College London. His passion for computational simulation of materials will help him overcome all difficulties.

Oscar_picOscar Guitet-Wakamoto is a final year MEng student in the Department of Materials at Imperial College London. He developed an interest in computational simulation of materials during a materials modelling elective in Year 3; this led him to pursue a computational Masters project with a focus on functional materials. He is investigating the behaviour of zinc dicyanoaurate polymorphs under variable pressure through density functional theory calculations, intending to further the understanding of the mechanism behind unusual properties such as negative linear compressibility and negative thermal expansion. Oscar’s project is co-supervised by Dr. Laura Ratcliff and Dr. Andrew Cairns.

Chu Xiao is an MRes student at the Institute for Molecular Science and Engineering at Imperial College London. He is supervised by Prof. Nic Harrison and Dr. Laura Ratcliff, and supported by BP.

nayeraNayera Ahmed is a final year MSci Chemistry student at University College London. After greatly enjoying studying catalysis in third year, she has decided to join the group of Dr. Anna Regoutz to investigate the effects of induced radiation on catalysts. She will be studying the effects using XRD and XPS. Nayera’s project is co-supervised by Dr. Laura Ratcliff and Nathalie Fernando at UCL is acting as her day-to-day supervisor.

hallyHally Yick is is a final year MSci student studying Chemistry at University College London. Throughout her undergraduate studies she developed an interest in materials and inorganic chemistry; she’s keen to investigate their application in our lives especially within electronics. Her continued interest led her to pursue the Master’s project on understanding the characteristics of different copper compounds under the supervision of Dr. Anna Regoutz. This project involves both computational and analytical approaches to identify features of copper and its compounds such as the electronic structure, crystal structure and coordination. The different techniques used include X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD) and density functional theory (DFT) calculations. Hally’s project is co-supervised by Dr. Laura Ratcliff and Curran Kalha at UCL is acting as her day-to-day supervisor.


Yun Zhou (MSc UCL Chemistry 2020)
Zhu Wenyu (MSc 2019 – 2020)
Marta Wolinska (MEng 2019 – 2020)
Ebru Kurtulus (MSci UCL Chemistry 2019 – 2020)
Prajna Bhatt (UROP 2019)
Aaron Lam (UROP 2019)
Jo Pi (UROP 2018 – 2019)
Anaïs Guerenneur (UROP 2018)

Group Photos