Exact Factorization for Multi-dimensional Non-adiabatic Dynamics

Offer Description

In molecular physics, non‑adiabatic dynamic processes involving excited states are of great interest in 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 modelling these processes rely on 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 restricted to model systems with one or two dimensions because of its high computational cost. In this research project, we aim to develop and extend the application of G‑CT‑MQC to study the non‑dynamics and dynamical 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 combustion and atmospheric chemistry. The results will serve as an accurate reference to guide the improvement of approximations for surface‑hopping methods, aiming to refine the algorithm while preserving computational efficiency.

For a motivated candidate with a background in physics or quantum chemistry, this project provides an opportunity to enhance our understanding of fundamental mechanisms governing chemical reactivity at the molecular scale, paving the way for innovative applications in materials design, industrial process optimisation and environmental protection.

Requirements

• Motivated candidate with a background in physics or quantum chemistry.
• Master degree in theoretical chemistry, physics or an equivalent field.
• Expertise in Fortran and Python programming languages.
• Good level of English language proficiency.
• Experience with electronic‑structure calculation and non‑adiabatic dynamics, and working in a UNIX/Linux environment is appreciated.

Additional Information

Funding category: Contrat doctoral – 3 years – full time. PhD title: Physics. PhD country: France.

Site of work: Université de Lorraine, Metz, France.