Missions

Conceptual Density Functional Theory (CDFT) – also known as reactivity theory – has made it possible to anchor fundamental chemical concepts such as electronegativity, hardness, or Fukui functions within a rigorous quantitative framework. It is based on the calculation of response functions that describe the sensitivity of a system's energy to variations in the external potential and the number of electrons.

While first- and second-order derivatives are now well established, linear response functions (associated with third-order derivatives), particularly in a time-independent framework, remain underexplored — especially for excited states. It is in this context that this postdoctoral project is situated, with the objective of equipping the CdftT code with a comprehensive module for the calculation of linear response functions. This will allow for the analysis of phenomena such as aromaticity, electronic delocalization, and molecular polarization in excited states.

This project is part of the development of the open-source CdftT code (https://github.com/allouchear/CdftT), within a dynamic team dedicated to the theoretical study of reactivity descriptors. It will contribute to strengthening molecular modeling capabilities as part of an ongoing ANR-funded project.

References:
[1] R. G. Parr et al., J. Chem. Phys., 1978, 68, 3801–3807
[2] S. Fias et al., J. Chem. Phys., 2022, 157, 114102
[3] B. Wang et al., J. Chem. Theory Comput., 2024, 20, 1169−1184
[4] CdftT code: https://github.com/allouchear/CdftT
[5] N. Sablon et al., J. Phys. Chem. Lett., 2010, 1, 1228–1234
[6] A. Robles-Navarro et al., Int. J. Quantum Chem., 2021, 121, e26644
[7] F. Guegan et al., Phys. Chem. Chem. Phys., 2020, 22, 23553–23562

Activités

- Object-oriented C++ development within the CdftT code
- Validation of implementations on simple molecular systems
- Comparison with reference data from the literature
- Writing documentation for the CdftT software
- Interaction with members of the associated ANR project
- Scientific dissemination of results (publications, presentations)

Compétences

Required:
- Solid command of C++ and object-oriented programming
- Knowledge of quantum chemistry, DFT, HF, and linear response theory
- Ability to read, implement, and interpret complex theoretical models
Preferred:
- Experience with response functions (TDDFT, CPKS, etc.)
- Interest in the visualization and analysis of chemical descriptors

Contexte de travail

The project is part of the development of the open-source CdftT code (https://github.com/allouchear/CdftT), within a team dedicated to the theoretical study of reactivity descriptors. This work will enable the development of new tools for analyzing molecular properties, as part of an ongoing ANR-funded project.
The postdoctoral researcher will work in an interdisciplinary research environment, at the interface of theoretical physics, computational chemistry, and software development.