Student (f/m/x) in Chemistry, Material Science, Physics or similar

Within the realm of condensed matter, a crucial challenge lies in the rigorous description of chemical phenomena. Efficient computational characterization of the electronic structure is essential to strengthen our comprehension of materials behavior. Quantum computers enable efficient simulations of quantum mechanical systems. Consequently, the use of quantum simulations to predict electronic systems is expected to pave the way towards the exploration of diffusion pathways, energy barriers, and rate constants. These premises hold out the prospect of reaching unprecedented accuracy on an atomic scale.

Non-adiabatic mixed quantum-classical dynamic methods belong to the computational techniques for quantum chemistry and condensed matter to study the time-evolution of the electronic wave function through several electronic states. Such processes are modeled by considering the coupling between electronic and nuclear states that exists beyond the adiabatic description. Within these approaches, the propagation of the electronic wave function is treated quantum mechanically while the one of the nuclear wave function is treated classically. It is then straightforward to partition and separately treat these two propagations on a classical- and a quantum computer.

This hybrid approach provides a comprehensive framework for simulating non-adiabatic quantum phenomena. This work will be based on the readjustment of a mixed quantum-classical dynamic method based on an existing fictive model to real-life applications (H2, H2O, HCl dissociation). Doing so, the candidate will characterize the electronic properties of the molecular systems by analyzing the population of the electronic states involved in non-adiabatic processes.

The thesis will be doubly supervised by a chemical engineer with many years of experience in the classical simulation of non-adiabatic molecular dynamics, who will be available to advise on applications, and a physicist with extensive expertise in the quantum simulation of dynamic processes, who will instruct the algorithmic part of the thesis. The thesis will be supervised and carried out in English.