PhD position in Quantum Chemistry in Rennes (M/F)

Job Description

Thesis Subject

A full-time 3-year PhD position is available in the Theoretical Inorganic Chemistry (Chimie Théorique Inorganique, CTI) team at the Institut des Sciences Chimiques de Rennes (ISCR) under the supervision of Dr. Boris Le Guennic and Dr. Rémi Maurice. The position is for three years starting October 2026 and fully funded by the French Research National Agency (France 2030 – PEPR Quantum Technologies; MolQif
Project).
Lanthanide-based single-molecule magnets (SMMs) have emerged as promising candidates for high density data storage, quantum computing, and spintronic applications due to their exceptional magnetic bistability and long relaxation times. These properties arise from the intrinsic 4f-electron configuration of lanthanide ions, which exhibit strong spin-orbit coupling and significant magnetic anisotropy. However, the practical implementation of lanthanide SMMs is often limited by decoherence phenomena, such as quantum tunneling of magnetization (QTM) and spin-phonon coupling, which disrupt the stability of their magnetic states. Understanding and controlling these decoherence mechanisms at the quantum chemical level is critical to designing next-generation molecular magnets with enhanced performance. This PhD thesis aims to leverage state-of-the-art quantum chemical methods to unravel the electronic and structural factors governing magnetic bistability and decoherence in lanthanide complexes.
The primary objectives of this thesis are to theoretically model the magnetic bistability of lanthanide complexes by investigating their electronic structure using multiconfigurational methods (CASSCF/SISO/PT2) to accurately describe their ground and excited states. The project will elucidate the role of ligand
field symmetry, coordination geometry, and crystal field splitting in determining the magnetic anisotropy and energy barrier for magnetization reversal. A significant focus will be placed on the quantum chemical analysis of decoherence pathways, including the identification and quantification of contributions from
quantum tunneling of magnetization (QTM), Raman, and Orbach relaxation processes. Spin dynamics simulations will be employed to study the impact of vibrational modes and environmental interactions on spin relaxation times (T1 and T2). The project will also aim at the rational design of new lanthanide-based
SMMs with optimized ligand environments to suppress decoherence and enhance bistability. This project will be conducted in close collaboration with our experimental partners, in Rennes at first, to ensure that theoretical predictions are validated and aligned with experimental observations.

Your Work Environment

The PhD student will work in the the Theoretical Inorganic Chemistry (Chimie Théorique Inorganique, CTI) team at the Institut des Sciences Chimiques de Rennes (ISCR). The CTI team gathers computational chemists and physicists (15 permanent staff members, approx. 15 students and postdocs) with complementary skills, working with a broad set of quantum chemical tools, ranging from high precision
ab initio wave function-based calculations to fast semi-empirical methods.
CTI team members are interested in diverse type of systems, including molecular
species, bulk materials and surfaces, mainly of high experimental and societal
interest. The CTI team provides a stimulating scientific environment, also
offering regular team meetings, invited seminars as well as regularly receiving
internationally-recognized visitors. The quantum chemistry codes necessary for
the project are available together with considerable local, national and European
computing resources.

Compensation and benefits

Compensation

2300 € gross monthly

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

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