PhD on the development of new methods for Single-Molecule Magnet properties in relativistic Density Functional Theory (M/F)

Job Description

Thesis Subject

Wave function theory (WFT)-based methods are the preferred strategy to compute magnetic properties of f-ion-based molecular magnets. However, this is computationally very expensive (days to weeks) and limits the size and the complexity of the systems studied. A drastically more affordable computational strategy could be provided by the Kohn-Sham formulation (KS) of density functional theory (DFT), which relevantly accounts for relativistic effects. However, since KS-DFT is a monodeterminantal approach, it faces an intrinsic problem of representation of open-shell systems that still needs to be overcome.

The PhD student will explore the potential of relativistic DFT for computing magnetic properties of lanthanide-based single-molecule magnets (e.g., Crystal-Field Parameters) by developing and implementing new approaches within this framework. This work involved both paper-and-pencil analytical developments and their implementation on an open-source/open-access development platform. These new developments will be validated through model-system studies and then applied to real-life molecular frameworks, with potential collaborations with experimental groups. Participation in conferences will be encouraged.

A master's degree (or equivalent) in Physical Chemistry, Chemistry, Physics or related disciplines is required. A strong background in any of the following areas will be appreciated: quantum chemistry, spectroscopy, materials modelling, and atomistic simulations. An interest in code development, especially in Python, is desired. The successful candidate should be highly motivated, with excellent communication skills and the ability to work in close collaboration with other theoreticians and experimentalists.

This PhD is part of the BRUNCH project (ERC), which aims to provide an entirely new theoretical framework and develop an ambitious methodological toolbox to tackle the current challenges of molecular magnetism.

Your Work Environment

The Rennes Institute of Chemical Sciences (ISCR – UMR6226) is a Joint Research Unit involving the CNRS, the University of Rennes, the École Nationale Supérieure de Chimie de Rennes (ENSCR) and the Institut National des Sciences Appliquées de Rennes (INSA Rennes). This Institute is the result of consolidating all academic resources in chemistry at the Rennes site. It comprises more than 280 permanent staff and a total workforce of over 500 people across eight teams. The PhD student will work in the Theoretical Inorganic Chemistry (CTI) team at the Institute of Chemical Sciences of Rennes (ISCR). This team brings together theoretical chemists (15 permanent members, approximately 15 students) with complementary skills who work with a diverse range of quantum chemistry tools, from wavefunction-based methods to semi-empirical approaches. CTI members are interested in various systems such as isolated molecules, bulk materials and surfaces. The CTI team thus provides a stimulating scientific environment with team meetings and regular talks by internationally renowned external guests. Considerable computational resources are available both locally and at national supercomputing centres to conduct our scientific projects. This position is part of the ERC BRUNCH project and offers attractive working conditions and visibility.

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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