Monday 17 December 2018

PhD studentship at Loughborough University

A fully funded PhD studentship starting in October 2019 will be opening in my group at Loughborough University. If you are just finishing your Master's in chemistry, are interested in quantum chemistry and ambitious about learning new things, then go for it and apply!

The official announcement is shown here:

Unravelling the electronic structure properties of functional molecular materials

Functional molecular materials play an important role in modern science with applications in solar energy conversion, lighting, and data processing. Nowadays, computer simulations are an indispensable component in the study of these systems due to constant improvements in computer power. However, these computations have become so complicated that it is often a major challenge to make full sense of the results. To overcome this problem, a versatile computational analysis toolkit has been developed by Dr Plasser and co-workers, and it is the goal of this project to apply and further develop these tools. The student working on this project will develop skills in terms of applying modern quantum chemistry methods to various molecules of current scientific interest and will be given the opportunity to turn recently developed methods into high-impact scientific publications. In addition, programming skills will be developed, and the student will have the chance to work in an interdisciplinary setting with inputs from chemistry, physics and computer science.

The pictures shown pertain to a new method for visualising electron correlation in the excited state. Here, the excitation hole (red) is moved through the system and one observes how the excited electron (blue) adjusts to the position of the hole for the different excited states. I will talk about this idea some more once the underlying paper is published.

The tasks to be carried out during the project revolve around the topic of excited-state wavefunction analysis. First, we would be applying some of the recently developed tools, available within TheoDORE, Q-Chem, and Molcas. This work would be similar to this post or this post. Subsequent work will be a combination of programming and/or scripting tasks together with applications.

You can find the official announcement and guidelines here. I guess the main point to realise is that we can only pay a stipend to UK/EU graduates. Others would just get their non-UK/EU tuition fee covered and not obtain a stipend on top of that.

If you are interested, go ahead and check out my new group's homepage. Feel free to contact me if you have any specific questions about the work to be done.

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