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I. By the way

Courses & Training Teachings & Responsibilities Courses & Training

  • 2020 – present: CNRS researcher at the Charles Gerhardt Montpellier Institute, Department of Theoretical Physical Chemistry and Modeling.
  • 2018 – 2020: Postdoc at the Lorentz Institute for Theoretical Physics (Leiden University) and Vrije University (Amsterdam) on the simulation of molecular properties on quantum computers, supervised by Thomas O'Brien and Pr. Lucas Visscher.
  • 2015 – 2018: PhD at the Laboratory of Quantum Chemistry of Strasbourg on the development of new embedding methods for highly correlated electrons, supervised by Pr. Emmanuel Fromager.

Teachings & Responsibilities

Teachings:

1-3 February 2023: Invited lecturer, Quantum computing, Winter School QuanTEEM, Dijon (France)

18-19 January 2023: Invited lecturer, Quantum computing, GDR NBODY/REST, Grenoble (France)

Tutorials in quantum mechanics, advanced quantum chemistry, general chemistry, mathematics for chemistry, introduction to GNU/Linux, and programming in FORTRAN, C++.

(Co-) Frame:

5 bachelor's students, 5 master's students, 2 thesis students and 2 postdocs.

Organizer:

  • Thematic afternoon "Orbitals d, links between physics and chemistry", Strasbourg 2017
  • Prospective days of the French Network of Theoretical Chemistry: "Machine Learning and Quantum Computing", Montpellier 2021
Ii. Research activities
Quantum Chemistry on Quantum Computer

Quantum computers promise to solve problems that are currently impossible to solve on a classical computer. Although quantum chemistry has been identified as the flagship application of quantum computers, work remains mainly oriented towards wave function theory which gives an exact solution to the N-body problem but remains extremely limited by the size of the system (even on quantum computers). Currently, large systems are treated by mean-field methods, and mainly by density functional theory for which no quantum advantage has been considered so far. In this figure, we question this a priori by studying the benefit of quantum computers to accelerate not only wavefunction methods, but also mean-field methods and thus process all quantum chemistry applications on quantum computers.

Research themes Collaborations & Contracts Research themes

  • Quantum algorithms for quantum chemistry: Development of quantum algorithms for the simulation of molecular properties (energies of ground and excited states, atomic forces, polarization, non-adiabatic couplings…). Specifically algorithms adapted to the NISQ era and analogous to the methods (on classical computers) used for the dynamics of excited states and the theory of density functionality.
  • Density functional theory for sets: Extension of density functional theory to sets to extract neutral and charged excitation energies, and thus describe the optical gap and the fundamental gap with a new interpretation of the discontinuous derivative.
  • Embedding theories: Combining wavefunction theory and density (matrix) functional theory to address both static (strong) and dynamic (weak) correlation, avoiding the problem of double counting.

Collaborations & Contracts

  • QACTUS project (MUSE): Photochemistry on quantum computers (Postdoc 2022-2023) in collaboration with Benjamin Lasorne (ICGM).
  • QUALITY project (IQO): Density functional theory on qudits (Postdoc 2022-2024) in collaboration with Pr. David Guéry-Odelin (LCAR Toulouse) and Matthieu Saubanère (ICGM).
  • Partnership on the thesis (2023-2026) entitled "Quantum implementation of Functional-free Density-Functional Theory", supervised by Emmanuel Fromager (LCQ Strasbourg) on the AAP AMI-QT 2022, QuantEdu-France".
  • Co-supervisor of a MESRI thesis (2021-2024) with Matthieu Saubanère, entitled "Functionalities of the reduced density matrix for quantum chemistry".
Iii. Scientific production

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