PhD in Chemistry – Chemically Accurate Excited States (CARES Project) Nantes Université in France

This fully funded PhD position at Nantes Université offers an exciting opportunity to join the CARES project (Chemically Accurate Excited States), a collaborative quantum chemistry initiative between Nantes and Toulouse’s theoretical teams. The project aims to develop a comprehensive database of chemically accurate reference values for excited-state calculations, supporting both core spectroscopies and dynamic studies. The recruited PhD student will contribute to several key objectives, including extending the current database with highly accurate reference values for properties such as oscillator strengths, excited-state dipole moments, core excitations, ionization energies, and potential energy surfaces for organic and inorganic compounds.

As part of the research, the student will apply a wide range of excited-state computational methods (TD-DFT, ADC(n), CCn, CAS-PT2, etc.) to define reference values and benchmark lower-order methods. The role involves developing automated approaches for identifying excited states across multiple theoretical levels, facilitating extensive benchmarking of electronic structure methods, including emerging schemes like BSE/GW, unitary CC ansatzes, orbital-optimized DFT, and spin-flip techniques. The student will also participate in maintaining and developing a Git repository, ensuring that datasets are curated and accessible in machine learning-friendly formats.

The position is based in the CEISAM UMR-CNRS 6230 laboratory, an internationally recognized research group associated with the CNRS. The successful candidate will benefit from access to state-of-the-art research facilities, computational resources, and a stimulating environment. Opportunities for collaboration include a planned research stay with the Toulouse team, as well as funding for conferences and workshops. The Graduate School 3MG offers additional training in research and innovation, and students can participate in events to expand their professional network.

Applicants must hold a recent Master’s degree in Chemical Physics, Physical Chemistry, Theoretical Chemistry, Theoretical Physics, or a related discipline. Experience with computational chemistry software (Gaussian, Dalton, TurboMole) and excited-state methods (TD-DFT, CC, ADC, CAS) is highly desirable. Strong analytical skills, motivation, and the ability to work independently and collaboratively are essential. Good English communication skills are required. The application process involves submitting a CV, cover letter, transcripts, and a letter of appreciation from the supervisor of the Master’s research internship. Pre-selected candidates will be invited for an interview with the thesis director and Graduate School representative.

Nantes Université is a major research center in Western France, offering a vibrant academic and cultural environment. The city of Nantes is known for its quality of life and cultural scene, located near the Atlantic coast and easily accessible from Paris. The PhD position provides a gross monthly wage of €2,200 for three years, along with professional development and mentoring support.

For more information and to apply, visit the application portal or contact Dr Denis Jacquemin at [email protected].