PhD CIFRE – Quantum Computing for simulation of bulk materials

EDF is a leading international energy supplier. EDF has the ambition to produce zero carbon electricity in complete safety, thanks to nuclear or renewable energies, and innovation (in customer relations for the development of new products and services) with an important R&D division. Simulation and modelling are important in all the research fields of the R&D division. For the longterm operation of the production units, be they nuclear power plants, dams, renewable energies (photovoltaic or wind energy), the prediction of the ageing of the materials is a central issue. EDF R&D has been developing material ageing modelling for more than 20 years, thanks to multiscale modelling techniques, starting from ab-initio simulations, and high-performance computing facilities (in house 3 PFlops).
Game-changer modelling methods based on quantum simulation and computing are now rapidly developing. Applications of these new paradigm in different fields, including modelling in material science, are under intense investigation worldwide.

The objective of this PhD is to apply and develop quantum algorithms to study material science problems for bulk materials, focusing on magnetic properties (e.g. austenitic steels) or stronglycorrelated systems (oxides for fuel cells or batteries). The simulations will be mainly based on the Variational-Quantum-Eigensolver (VQE) method and on spin Hamiltonians (e.g. Heisenberg). As for magnetism modelling, the aim is to simulate a system of spins to get new insights on the magnetic properties of ferritic alloys (e.g. with complex behavior of Mn or Cr in Fe) or austenitic alloys (paramagnetic). The ATOS Quantum Learning Machine will be used to benchmark the quantum algorithms on small system sizes. We will explore the possibility to combine quantum simulations with classical simulations based on density functional theory.

The PhD fellowship is funded by the CIFRE program, in collaboration with an experimentalist’s academic team at Institut d’Optique, one of the leaders in the development of quantum simulation platform and coordinator on a European project on Quantum Simulation within the Quantum Flagship (PASQuanS). This PhD work will be part of an EDF R&D project on Quantum Computing for different use cases (including optimization or Probabilistic Safety Assessment), in collaborations with TERATEC and ATOS (for access to the QLM). The experimental group at Institut d’Optique will help assessing the feasibility of the approach developed during the PhD. The work will be theoretical.

Applicants should have an Engineer or Master diploma in Physics or material science. Good skills in programming and Python are needed. A familiarity in Quantum Computing concepts will be highly appreciated and valuable.

Practical information: starting autumn 2020. Location: EDF Lab Les Renardières (Moret sur Loing), EDF Lab (Saclay), and Institut d’Optique (Saclay).

The monthly gross remuneration of the PhD student is about 2800 €.
For the application: CV, motivation letter, academic record and reference name(s) have to be sent to: Christophe Domain (, Antoine Browaeys (, Thierry Lahaye (

The job description is visible  here.