Research Associate in Nonadiabatic Dynamics

Job summary

We are seeking a Research Associate to join the Frost group in the Molecular Science Research Hub (MSRH). This role will form the core position of an EPSRC New Investigator Award.

You will use quantum chemistry and nonadiabatic dynamics to simulate materials used in light up-conversion (red to blue light), collaborate with spectroscopists to understand current generation materials, and coordinate with synthetic chemists to design the next generation of materials. You will co-supervise constructively aligned PhD and MRes student projects.

You should have a strong background in quantum chemistry or electronic structure, considerable experience of running calculations on high performance computers, and a deep curiosity in code development. The overall motivation is that reshaping the spectrum of light enables a great leap in the power conversion efficiency of semiconductor solar cells (photovoltaics), to provide an additional tool in the mission of alleviating climate change.

Our main synthetic collaborator on this grant is H.Bronstein (Cambridge), materials co-designed and synthesised will then be spectroscopically interrogated at Imperial by ourselves, and in the groups of A.Bakulin (Chemistry, Imperial) and J.Nelson (Physics, Imperial). You will work in a foot-loose and Agile (Kanban) style, in a technically sophisticated team applying industry standard software-development practices (distributed version control, automated testing), and using the modern Julia scientific computer programming language. You will be running calculations on group-owned Linux workstations, Imperial College CX and HX clusters, and national ARCHER2 and JADE supercomputers.

Duties and responsibilities

As part of our close-knit modelling team, you will develop and apply non-adiabatic simulation techniques to improve our understanding of molecular materials for red-to-blue light up-conversion during light excitation and use this understanding to design new materials to then be synthesised by our collaborators. Our modelling will be initially directed towards understanding transient spectroscopic measurements on current generation systems, such as the Y6:Rubrene bilayer architecture of Izawa and Hiramoto (Nature Photonics, December 2021). You will:

• Work closely with PhD students in the group, coordinating research activity and providing day-to-day co-supervision of aligned research projects
• Coordinate work with experimental collaborators
• Parameterise non-adiabatic models from electronic structure / quantum chemistry calculations
• Read the underlying research literature, and implement new non-adiabatic dynamics methods
• Publish open-source software and datasets
• Write papers and grant applications
• Attend conferences and scientific workshops, and disseminate the methods to the community

Essential requirements

• Hold, or be near completion of, a PhD in theoretical-chemistry or a closely related discipline, or equivalent research, industrial or commercial experience
• Practical experience within a research environment and / or publication in relevant and refereed journals
• Experience of making good use of high performance computing
• Practical experience in a broad range of techniques including non-adiabatic dynamics, and quantum chemistry
• Knowledge of quantum chemistry
• Knowledge of non-adiabatic dynamics

Further Information

This is a full-time, fixed term position for up to 36 months. You will be based at our White City campus.

Candidates who have not yet been officially awarded their PhD will be appointed as a Research Assistant.

Candidates will need to complete an online application.

Informal inquiries are welcome to jarvist.frost@imperial.ac.uk

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