Post-doctoral associate in theoretical chemistry - CEISAM (France)

Role: Post-doctoral associate in theoretical chemistry - CEISAM (France)
Organization: Nantes Université, Department CEISAM
Location: Nantes, France
Contract Type: Temporary, Full-time (37h15/week)
Start Date: 1 Oct 2026
Application Deadline: 10 Jul 2026 - 23:59 (Europe/Paris)

Job Overview
This position is part of the CARES project (Chemically Accurate Excited States), funded by the French National Agency (ANR). CARES is a quantum chemistry project performed in collaboration between Nantes and Toulouse’s theoretical teams, aiming to provide a large and diverse database of chemically-accurate reference values for excited-state calculations. Building on the experience and collaboration of the two groups (the QUEST database), the objectives of CARES are:
i) to develop a new selected CI algorithm allowing reaching chemically-accurate results for large compounds;
ii) to extend the currently-available database to properties relevant for both core spectroscopies and dynamic studies;
iii) to benchmark a large panel of low-order popular and emerging methods including density-based and wavefunction-based theories;
iv) to provide a free and user-friendly webinterface to download all key results, in particular the reference data.

Responsibilities
The recruited post-doctoral associate will be involved in objectives ii, iii, and iv and will therefore apply a large panel of excited-state methods (TD-DFT, ADC(n), CCn, CAS-PT2, etc.) both to define reference values and to benchmark lower-order methods. The following tasks will be carried out in parallel:

1. Database Extension:
The post-doctoral associate will extend the current database by obtaining highly-accurate reference values for properties not yet available, including:
a) oscillator strengths and excited-state dipole moments for both organic and inorganic compounds;
b) core excitations and ionization-related energies for diverse molecules; and
c) potential energy surfaces for the few lowest electronic states of compact-size molecules and compounds representative of typical photochemical reactions.
In each case, the post-doctoral associate will be in charge of defining the « best » approach for the target property and system.

2. Method Benchmarking:
The post-doctoral associate will benchmark effective electronic structure methods for the above-described properties. This will require the development of an automated approach that allows identifying the excited-states across several levels of theory, which will greatly facilitate the subsequent benchmarks, especially at the TD-DFT level. The associate will perform extensive electronic structure benchmarks considering a wide panel of methods, including less conventional schemes such as various flavours of BSE/GW, unitary CC ansatzes, orbital-optimized DFT, spin-flip schemes, etc.

3. Communication and Data Management:
The post-doctoral associate will participate in the maintenance and development of the Git repository that will serve as a comprehensive platform for data extraction, analysis, and version control, providing access to highly curated datasets in a machine learning-friendly format.

Requirements and Qualifications
Education:
- PhD in Theoretical Chemistry or Theoretical Physics.

Experience:
- 1-4 years of research experience.
- Experience with several recognized computational chemistry software (e.g., Gaussian, Dalton, TurboMole, MRCC, Cfour, Psi4, ORCA…) is an asset.
- Background in Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) and/or wavefunction methods are desirable assets.

Skills:
- Strong analytical and problem-solving skills, with a proactive and motivated mindset.
- Ability to work both independently and collaboratively within a research team.
- Excellent communication skills, both written and verbal.
- Excellent English language proficiency.

Application Requirements:
- A cover letter outlining research interests and motivation.
- A CV with relevant academic and research experience.
- Contact details of at least two references.

What They Offer
Benefits:
- An unprecedented model in France combining a university, a university hospital (CHU de Nantes), a technological research institute (IRT Jules Verne), a national research organization (Inserm) and the Grandes Écoles (Centrale Nantes, École des Beaux-arts Nantes Saint-Nazaire, Ecole Nationale Supérieure d'Architecture de Nantes).
- Commitment to professional equality, diversity and inclusion and addressing gender-based and sexual violence.
- Membership in the EUniWell European Alliance committed to wellness.
- Certified HR Excellence in Research since 2022 as part of the HRS4R strategy.
- Transport subscription up to 75% supported.
- Sustainable mobility package, in line with the institution’s commitment to sustainable development.
- Access to university restaurants with a preferential rate.
- Access to sports, university libraries and other activities on campus.

Contact
Email: postdoc-ceisam-cares@emploi.beetween.com
Website: https://www.univ-nantes.fr/
Address: 1 QUAI DE TOURVILLE, BP 13522, 44035 NANTES CEDEX 01, FRANCE