Embedded exact quantum dynamics for photocatalytic water splitting

Steve Ndengué

Steve Ndengué is a Senior Lecturer in the Condensed Matter Physics section of the East African Institute for Fundamental Research, a UNESCO category 2 institute ICTP partner. He did his undergraduate studies and Master’s in Cameroon at the University of Buea and Douala. He then went for a PhD of Condensed Matter and Radiation at the University of Grenoble in France.

Following his PhD, he held a Lecturer and Senior Lecturer position at the University of Douala. Prior to joining the faculty staff at ICTP-EAIFR, he was a postdoctoral researcher in the group of Richard Dawes at Missouri S&T. Steve Ndengué research interests are in molecular quantum dynamics with a particular interest in applications in atmospheric chemistry, astrophysics, combustion, catalysis, but also method development.

Nicola Marzari

Nicola Marzari holds the Chair of Theory and Simulation of Materials at the École Polytechnique Fédérale de Lausanne, where he is also the director of the MARVEL National Centre for Computational Design and Discovery of Novel Materials.

Previous tenured appointment include the Toyota Chair for Materials Processing at the Massachusetts Institute of Technology, and the first Statutory (University) Chair of Materials Modelling at the University of Oxford, where he was the director of the Materials Modelling Laboratory.

Nicola Marzari has a degree in Physics from the University of Trieste and a Ph.D. in Physics from the University of Cambridge.

Producing a fuel simply from water and sunlight can seem like a dream, but it’s actually possible. Unfortunately, practical applications are hampered by our limited understanding of the photochemical processes. This team will rely on a regional computational centre located in Rwanda, supported by EPFL, to simulate the dynamics of the chemical processes with accuracy; an efficient way to study this complex reaction and make the dream a reality!


Photocatalytic water splitting has the potential to generate clean and sustainable energy. The efforts of finding optimal catalysts are nevertheless hampered by our limited understanding of the electronic processes of absorption, diffusion and recombination, where the photoexcited electrons and holes drive the redox reactions.

In this project we will develop a novel approach to study the dynamics of the photodissociation, embedding the quantum dynamics of individual molecules in a multi-scale treatment of the surrounding environment. This will allow us to simulate the dynamics of the process with accuracy, as well as capture the complexity of the interfaces. This approach can then be extended to many other photochemical processes. The project will involve researchers at the newly created ICTP-East African Institute for Fundamental Research in Kigali, Rwanda, and at EPFL in Lausanne, Switzerland. In the course of the project, five junior scientists and the two senior investigators will jump-start a long-term collaboration in a field of great scientific relevance and economic potential.

Keywords: Green energy, Photocatalysis, Quantum simulations

Principal investigators