Research Fellow -Computational Systems Chemistry

The primary goal of this position is making industrial impact via using large-scale electronic structure calculations to accelerate the discovery of Quantum Dots.

Modern light sources in tablets, computer screens, and TVs such as organic light-emitting diodes (OLEDs) must satisfy stringent requirements: high image quality, wide colour gamut and extremely slim, highly energy-efficient designs. With quantum dots (QDs) as emitters or colour converters, these advantages can be further exploited while simultaneously reducing costs. While dependence of the colour of simple QDs on their size and composition is generally well known, a detailed understanding of optical properties of core-shell QDs on an atomistic level, necessary for rational material design, is still lacking. Because of the multi-nanometer size of the QDs, traditional atomistic quantum-chemical simulation methods are not applicable due to their prohibitive computational scaling. ONETEP, a density functional theory program (DFT), whose computational cost scales linearly with the number of atoms and is able to perform calculations with nanoscale structures (thousands of atoms) and hence is ideally suited for solving this problem. This project will involve an implementation of a comprehensive workflow for predictive, first-principles simulation of optical spectra of core-shell semiconductor nanocrystals (QDs), based on ONETEP as the compute engine. 

This is a position funded by an EPSRC Impact Acceleration Account (IAA) grant and involves close interaction with an industrial collaborator (Merck). The main objective is to develop and assess an integrated software solution, enabling easy set-up of simulations and automation of ONETEP calculations, allowing to design QDs and with desired properties. The project will include secondment of the postdoctoral researcher to Merck to allow them to familiarise themselves with relevant the materials design problems and eventually train their researchers on the use the workflows that will be developed . Also, an inward secondment of a Merck researcher (Dr Michal Krompiec) to the Skylaris research group will take place to work with the postdoctoral researcher and the rest of the group. These two types of secondments will promote knowledge exchange within the academic and industrial environments.

To be successful you will have a PhD* or equivalent/equivalent professional qualifications and experience in computational chemistry or condensed matter theory, materials or physics and demonstrate research excellence through publications and ideally in the application of DFT calculations, for simulations of materials, and molecules. You will demonstrate the ability to work as part of a team and excellent written and verbal communication skill. This is a great opportunity to work with industrial collaborators. 

Due to funding restrictions this post is initially for one year and may be subject to an extension.

There are a great range of benefits that includes a contributory pension scheme; holiday entitlement of 30 days plus 8 bank holidays and 6 additional holidays (closure days); subsidised health and fitness facilities on-site; cycle to work scheme; a range of discounts which include restaurants, retail outlets and entertainment.

The University holds an Athena SWAN silver award in recognition of its' continued commitment to improving equality for women in science and engineering.  We will give due consideration to applicants that wish to work flexibly including part-time and due consideration will be given to applicants who have taken a career break. The University has a generous maternity policy*, onsite childcare facilities and employees are able to participate in the childcare vouchers scheme.  

The University of Southampton is the top one per cent of world universities and in the top 10 of the UK's research-intensive universities.

The University of Southampton is committed to sustainability and being a globally responsible university and has recently been awarded the Platinum EcoAward.  Our vision is to embed the principles of sustainability into all aspects of our individual and collective work, integrating sustainable development into our business planning, policy-making, and professional activities.  This commits all of our staff and students to take responsibility for managing their activities to minimise harm to the environment, whether this through switching off non-essential electrical equipment or using the recycling facilities.

* Applications for Research Fellow positions will be considered from candidates who are working towards or nearing completion of a relevant PhD qualification.  The title of Research Fellow will be applied upon successful completion of the PhD.Prior to the qualification being awarded the title of Senior Research Assistant will be given.

Potential applicants are advised to contact Prof Chris-Kriton Skylaris  (c.skylaris@soton.ac.uk) for more details.