Postdoctoral position in Montpellier, France: Quantum algorithms for Kohn-Sham DFT equations (M/F)

Context: Solving the electronic structure problem in quantum chemistry has been identified as the "killer application" as it relies on the resolution of the Schrödinger equation, which exact solution on classical computer scales exponentially with the system size, similarly to the space spanned by the qubits of the quantum computer. Nevertheless, expected promises of quantum computing applications to quantum chemistry might be strongly reduced for some technological generations due to deep circuit depth and quantum noise. As an alternative, the resolution of Kohn-Sham equations on quantum computers instead of the Schrödinger equation is here proposed to bypass the aforementioned limitations. By mapping the KS non-interacting system onto an exponentially smaller interacting one, only log(N) qubits are required to describe a system with N orbitals at the DFT level of approximation, thus unlocking the treatment of larger systems [1]. In this project, we aim to achieve quantum advantage for DFT in practice rather than conceptually.

[1] B. Senjean et al., Toward Density Functional Theory on Quantum Computers ?, SciPost Phys. 14, 055 (2023)

This is a two years postdoctoral position, funded by the "agence nationale de recherche" (ANR) and supervised by Bruno Senjean (CNRS, University of Montpellier) in collaboration with Thierry Deutsch (CEA, Grenoble) and Luigi Genovese (CEA, Grenoble), developers of the BigDFT code.

- Design an optimal implementation of quantum DFT on quantum devices (regarding the encoding, circuit depth, and number of measurements).
- Implementing Q-DFT on a well-established and open-source DFT code: the massively parallel and python-user-friendly BigDFT code

The candidate will work at the department 5 of the ICGM ("Chimie Physique Théorique et Modélisation"): https://www.icgm.fr/linstitut/les-departements/d5/