Embedded exact quantum dynamics for water splitting

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About

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!

Summary

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.

Events

May 16, 2022

Members of the EXAF team attend the MLESMD.
Ayda, Sosthene and Steve attended the week long Machine Learning in Electronic Structure and Molecular Dynamics workshop organized by ICTP-EAIFR and ICTP and hosted at the Institute. It is the first in-person meeting at ICTP-EAIFR since the start of the COVID-19 pandemic.
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May 09, 2022

Members of the EXAF team participate to an ICTP ML woorkhop.
Ayda and Sosthene participated to the week long online Young Researchers’ Workshop on Machine Learning for Materials organized by ICTP.
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November 01, 2021

Mr Sosthene Irambona and Dr Ayda Badri joined the EXAF Team.
Sosthene got his Master’s in Mathematical Science from AIMS South Africa and is an Assistant Lecturer at Rwanda Polytechnic, Musanze. Ayda got her PhD in Molecular Physics in the LSAMA lab of University of Tunis El Manar.
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October 01, 2021

Official start of the EXAF-JFD project.
The official start of our project on photocatalytic water splitting in collaboration with Nicola Marzari at EPFL.
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January 15, 2021

The group received a grant from the EXAF-JFD program.
Our project on photocatalysis in partnership with Nicola Marzari at EPFL was selected for funding by the Excellence in Africa - Junior Faculty Development (ExAf-JFD) program. Stay tuned for PhD and Postdoc openings.
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