Benchmarking electron-phonon coupling calculations with magnetospectroscopy techniques

This project is one of a number that are in competition for funding from the University of Bath URSA competition, for entry in September 2025.

Overview of the Research:

Understanding dynamic processes in molecules and materials and linking them to structure is key to rational design. The dynamics of non-radiative decay in luminescent materials and light absorbing proteins, transport in batteries and energy conversion devices, and loss of magnetisation in magnetic materials are all influenced by electron-phonon coupling (EPC) – the interaction of a system’s electronic structure with its degrees of freedom (vibrations/phonons).  

In recent years, the calculation of EPC in molecule-based materials containing lanthanide (Ln) or transition metal (TM) ions has become more commonplace. Unfortunately, these calculations require considerable computational resources and have yet to be rigorously benchmarked against experimental results. If we are to develop novel magnetic and photo-active materials which exploit EPC, it is crucial that benchmarking studies are performed with reference to an appropriately accurate experimental approach. Far infrared magnetospectroscopy (FIRMS) is one such technique, as the use of infrared radiation and magnetic fields allows for low-energy electronic and vibrational states to be probed, facilitating direct interrogation of EPC, and providing the perfect platform for benchmarking computational approaches.

In this project, you will use ab initio quantum chemistry calculations and embedding techniques, along with our in-house code, to simulate the FIRMS signals of various lanthanide and transition metal complexes in order to benchmark existing approaches and develop a robust framework for the analysis of FIRMS. Later in the project, you will extend your work and develop methodologies and software for the simulation and analysis of complementary Raman and Luminescence magnetospectroscopy techniques (RAMS/LUMS).

Project keywords: single molecule magnets, lanthanides, electron-phonon coupling, quantum chemistry, computational chemistry, theoretical chemistry, spectroscopy

Candidate Requirements:

Applicants should hold, or expect to receive, a First Class or good Upper Second Class UK Honours degree (or the equivalent) in a relevant subject. A master’s level qualification would also be advantageous.

Experience in computational chemistry and/or computer programming is desirable, but not required.

Non-UK applicants must meet the programme’s English language requirement prior to a formal offer being made.

Enquiries and Applications:

Informal enquiries are encouraged and should be directed to Dr Jon Kragskow,  jgck20@bath.ac.uk. 

Formal applications should be submitted via the University of Bath’s online application form for a PhD in Chemistry prior to the closing date of this advert.

IMPORTANT:

When completing the application form:

1.      In the Funding your studies section, select ‘University of Bath URSA’ as the studentship for which you are applying.

2.      In the Your PhD project section, quote the project title of this project and the name of the lead supervisor in the appropriate boxes. 

Failure to complete these two steps will cause delays in processing your application and may cause you to miss the deadline.

More information about applying for a PhD at Bath may be found on our website.

Equality, Diversity and Inclusion:

We value a diverse research environment and aim to be an inclusive university, where difference is celebrated and respected. We welcome and encourage applications from under-represented groups.

If you have circumstances that you feel we should be aware of that have affected your educational attainment, then please feel free to tell us about it in your application form. The best way to do this is a short paragraph at the end of your personal statement.