Project A05

Understanding and controlling reactivity under vibrational and electronic strong coupling: Theoretical modelling

Principal investigator: Janet Anders, Peter Saalfrank

This project is about using strong coupling (SC) of cavity or plasmonic modes to molecules as a possible new tool in chemistry – with prospects and limitations evaluated by theoretical modelling. Both concrete molecules and unimolecular reactions – ligand dissociation in aryl halides, and photo-switching of molecules – as well as conceptual models will be studied by quantum or quantum-classical methods.

Position 1 (ID no. CRC1636A05-1/2023; Prof. Janet Anders, University of Potsdam):

Responsibilities:

The aim is to develop a better understanding of how specific reaction pathways can be enabled via coupling to an externally controlled cavity mode or plasmonic mode. The tasks will include:
- Setting up appropriate Hamiltonian models for specific chemical reactions in the presence of coupling to a cavity or plasmon mode
- Including environmental modes in a system-bath Hamiltonian
- Solving open system dynamics using numerically exact methods (reaction coordinate mapping), or local/global master equations [example of a relevant publication: Anto-Sztrikacs, Segal, New J. Phys. 23, 063036 (2021).]
- Collaborating effectively in a team, including physical chemistry PhD student who is also working on A05 supervised by Prof. Peter Saalfrank

Qualifications:

Master's or PhD degree in quantum thermodynamics theory, open quantum systems theory, quantum transport, reaction dynamics or related fields at the start of the project. Some experience in modelling open quantum system dynamics, either numerically or analytically. Previous theoretical chemistry experience is of interest, but is not a requirement. Evidence of ability to complete research projects and write scientific papers. Very good written and verbal communication skills. Evidence of own initiative to develop new ideas and learn new techniques, e.g. from papers. Ability to work in a team, and willingness to collaborate across field boundaries.

Position 2 (ID no. CRC1636A05-2/2023; Prof. Peter Saalfrank, University of Potsdam):

Responsibilities:

The aim is to develop a better understanding of how specific reaction pathways can be enabled via coupling to an externally controlled cavity mode or plasmonic mode. The tasks will include:
- Developing quantum chemical models for spectroscopy and reaction dynamics of molecules under vibrational or electronic strong coupling.
- This includes: Quantum chemical calculations for the parametrization of molecular strong coupling Hamiltonians; development of methods for the computation of IR spectra of molecles in cavities or near metal nanoparticles; development of strategies for the control of chemcial reactivity in strongly coupled systems; numerically solving rate eqiuations, time-dependent Schrödinger equations and Liouville-von Neumann equations for the mentioned problems.
- Collaborating effectively in a team, including a theoretical physics PhD student who is also working on A05 supervised by Prof. Janet Anders

Qualifications:

Master's degree in chemistry, physics or numerical mathematics. Knowledge of quantum chemical methods and corresponding computer programs, and / or quantum dynamics and / or open system quantum dynamics and / or good computer and programming skills are a plus. The successful candidate must have good written and verbal communication skills (in English),  be able to initiate and work out new ideas and be able to work in an interdisciplinary team.