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# Postdoctoral position in Montpellier

POSTDOCTORAL POSITION IN MONTPELLIER, FRANCE: QUANTUM ALGORITHMS FOR KOHN-SHAM DENSITY FUNCTIONAL

THEORY (TWO YEARS)

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 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 theory, thus unlocking the treatment of larger systems [1]. In

this project, we aim to achieve quantum advantage for DFT, both conceptually and in practice.

The implementation of quantum DFT (Q-DFT) in the well-established, open-source and python-user-friendly

BigDFT code will allow for a broad dissemination of the method for future applications on large systems

in physics, chemistry and biology.

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

(2023)

Postdoctoral proposal:

- Design an optimal implementation of Q-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

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.

Expected qualifications: Python programming, skills in quantum computing and/or development

of quantum chemistry or condensed matter physics methods.

The selected candidate is expected to start around January 2024.

Applicants should send a detailed CV (with reference, i.e., name and email address of the PhD

supervisor), and a cover letter to Bruno Senjean (bruno.senjean@umontpellier.fr).

Applicants will be notified by email if their application has been selected for an online interview. The

interview will consist of a scientific presentation given by the applicant (about her/his PhD project)

followed by a question session and a discussion about the postdoctoral project. Applicants are expected

to understand the scientific motivations of the project and should have a general idea of the theoretical

and practical challenges that will be addressed during the postdoc.