Exact Factorization for Multi-dimensional Non-adiabatic Dynamics

Scientific context and research program   //   In molecular physics, non-adiabatic dynamic processes involving excited states are of great interest in different fields, such as biology, electronics, and optically-active material science. Due to their inherent complexity, the thorough understanding of the quantum effects related to these phenomena is very challenging. Available numerical tools for modeling these processes make use of approximate methods, such as the surface-hopping approach, which enable the treatment of multidimensional systems but inherently involve approximations that limit the interpretation of quantum phenomena.

To overcome these limitations, the hybrid quantum-classical approach called Generalised-Coupled Trajectory-Mixed Quantum Classical (G-CT-MQC) based on exact factorization theory emerges as a promising lead. Currently, the application of the G-CT-MQC algorithm is limited to model systems with one or two dimensions due to a high computational cost. In this research project, we aim to develop and extend the application of G-CT-MQC to study the non-dynamics dynamic properties of the excited states in multidimensional molecular systems. To validate our methodological developments, we plan to apply the G CT-MQC algorithm to the collision reaction between ethylene (C2H4) and the oxygen atom O(3P), an important reaction in the context of combustion and atmospheric chemistry. The results will serve as an accurate reference to guide the improvement of approximations for the surface-hopping methods, aiming to refine the algorithm while preserving the computational efficiency.

This research project will enhance our understanding of the fundamental mechanisms governing chemical reactivity at the molecular scale, paving the way for innovative applications in various fields such as new materials design, optimization of industrial processes, and environmental protection. Situated at the interface of molecular physics and quantum chemistry, and relying on mathematical and computational tools, this ambitious research project is intended for a motivated candidate with a background in physics or quantum chemistry.

Funding category: Contrat doctoral
3 years - full time
PHD title: Physics
PHD Country: France