Thèse financée en chimie quantique à Strasbourg

Opening of a PhD position in Strasbourg, France (starting October 1st, 2023) — SECOND CALL FOR APPLICATIONS

Topic : Development of quantum embedding computing for Quantum Chemistry.

Keywords: Electronic structure theory, Quantum chemistry, Model Hamiltonians, Quantum embedding theory, Quantum computing.

Expected qualifications: Theory derivation and programming. 

Announcement:

A PhD position in Quantum Chemistry, under the supervision of E. Fromager (University of Strasbourg) and B. Senjean (Institut Charles Gerhardt, Montpellier, France), is still open in the Laboratoire de Chimie Quantique de Strasbourg, University of Strasbourg, France. 

The selected candidate is expected to start on October 1st, 2023. The project, which is funded by the QuantEdu-France program, in connection with the ITI QMAT (Unistra), deals with the development of quantum embedding theories for strongly correlated electrons and their implementation on quantum computers. 

The goal of the PhD project is twofold. On the one hand, we want to extend the recently proposed local potential functional embedding theory (LPFET) [1-4], which is a density-functional exactification of density matrix embedding theory (DMET) [5] for the infinite Hubbard model, to the ab-initio calculation of ground and excited electronic states in strongly correlated molecular systems. On the other hand, we want to exploit a recent quantum implementation of density-functional theory [6] in the
context of LPFET in order to ultimately use quantum computers for both solving the correlated embedded fragment problem and solving the reference full-system Kohn-Sham equations.

Applicants should send a detailed CV (with references, i.e., names and email addresses of undergraduate and master internship supervisors), Master’s report cards (M1 and M2 grades for applicants studying in French universities), and a letter of motivation to E. Fromager (fromagere@unistra.fr) and B. Senjean (bruno.senjean@umontpellier.fr).

About the interview:

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 research master projects) followed by a question session and a discussion about the PhD 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 PhD.

eferences

[1] S. Sekaran, M. Saubanère, and E. Fromager, Computation 2022, 10, 45.
[2] S. Sekaran, O. Bindech, and E. Fromager, arXiv:2304.14729 (2023).
[3] S. Yalouz, S. Sekaran, E. Fromager, and M. Saubanère, J. Chem. Phys. 157, 214112 (2022).
[4] S. Sekaran, M. Tsuchiizu, M. Saubanère, and E. Fromager, Phys. Rev. B 104, 035121 (2021).
[5] G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012).
[6] B. Senjean, S. Yalouz, M. Saubanère, arXiv:2204.01443