Our research team is part of the ThéoSim group of the Institut de Chimie Physique of the Université Paris Saclay and the CNRS. Please do not hesitate to contact us if you would like to spend some time in our team (internship, research visit, thesis, post-doctoral internship or other).

Program release – September 2026

We’re excited to share our RT-TDDFT/Ehrenfest add-on for deMon2k—a powerful, freely available tool designed to push the boundaries of ultrafast molecular simulations.

This extension enables real-time propagation of electronic densities coupled with Ehrenfest nuclear dynamics, unlocking the study of attosecond-scale phenomena such as collision-induced ionization, ultrafast charge migration, and energy dissipation in complex systems. With QM/MM compatibility, it’s perfectly suited for investigating biological molecules, radiolysis-driven transformations, and light-matter interactions.

Optimized for performance, the add-on supports GPU acceleration (Magma) and CPU parallelization (Scalapack), ensuring efficient, large-scale simulations. Features like on-the-fly atomic property analysis, energy decomposition, and seamless restart capabilities make it a versatile choice for researchers.

The code is available on the CNRS koda forge: https://src.koda.cnrs.fr/adelalande/demon2k-orsay

Open Positions

No currently open positions

Fundings

We are grateful to funding agencies for continuous supports, notably the French National Agency for research (recent projects RUBI, BIRD, SuperET, ELECTROPHYLL), CNRS (Emergence@INC program), GENCI and Alliance Canada for generous computational resources.