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The University of Southampton
Skylaris Research Group

Vacancies

The following postdoctoral positions and fully funded PhD projects are available. Interested applicants should contact Prof. Chris-Kriton Skylaris (c.skylaris@soton.ac.uk)

 

 

Research Fellow

Computational Systems Chemistry

Location:  Highfield Campus
Salary:   £30,395 to £37,345 per annum 
Full Time Fixed Term (until the 31/03/2021)
Closing Date:  Tuesday 12 March 2019
Interview Date:   To be confirmed 
Reference:  1114519EB


The University of Southampton, a leading Russel Group University located on the south coast of the UK, invites applications to fill one postdoctoral Research Associate position in the area of developing methods within linear-scaling electronic structure for the multi-scale modelling of batteries. 

This project is part of the large interdisciplinary Multi-Scale Modelling consortium on batteries within the Faraday Institution (http://www.faraday.ac.uk/ ) with strong links to continuum modelling work, and to experimental structural and electrochemical studies. It will be based in the Skylaris research group (Chemistry) to work on linear-scaling first principles quantum mechanical methods within the ONETEP code. The project will involve the development of theory and code for models describing the electrolyte-containing solvent and its interaction with electrode interfaces at increasing levels of sophistication. Subsequent developments may include advanced methods for treating electron-ion transport through different electrode materials. These models will be used to perform simulations to provide data for coupling quantum mechanics to coarser levels of description, from atomistic to continuum, for new multiscale capabilities that will underpin simulations from atoms to entire battery stacks. This position will involve collaboration with other consortium members in Southampton and other institutions to test and deploy the new methods so they can be used in exemplar large-scale simulations of battery electrode materials and interfaces to study processes such as transport and intercalation of ions, degradation mechanisms and solvent effects. 

Candidates should have a PhD in computational chemistry or condensed matter theory and demonstrated research excellence through publications in the development and application of DFT. They should also have excellent team-working and communication skills, enjoy a challenge and thrive in a fast-paced and dynamic environment. A commitment to work together with colleagues in other fields and institutes and with industrial collaborators is a pre-requisite. The position is available immediately until the end of March 2021.

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

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.

Application procedure:

You should submit your completed online application form at https://jobs.soton.ac.ukThe application deadline will be midnight on the closing date stated above. If you need any assistance, please call Elsa Samwell (Recruitment Team) on +44 (0) 23 8059 2507.  Please quote reference 1114519EB on all correspondence.

Further details:

We aim to be an equal opportunities employer and welcome applications from all sections of the community. Please note that applications from agencies will not be accepted unless indicated in the job advert. 

 

 

Research Fellow

Computational Systems Chemistry

Location:  Highfield Campus
Salary:   £30,395 to £37,345 per annum 
Full Time Fixed Term (for 12 months)
Closing Date:  Thursday 21 February 2019
Interview Date:   To be confirmed 
Reference:  1108419EB


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.

Application procedure:

You should submit your completed online application form at https://jobs.soton.ac.ukThe application deadline will be midnight on the closing date stated above. If you need any assistance, please call Elsa Samwell (Recruitment Team) on +44 (0) 23 8059 2507. Please quote reference 1108419EB on all correspondence.

Further details:

We aim to be an equal opportunities employer and welcome applications from all sections of the community. Please note that applications from agencies will not be accepted unless indicated in the job advert.

 

 

Atomistic simulation methods for ion conduction in battery materials

Project Description

Applications are invited for a prestigious four-year EPSRC industrial CASE PhD studentship to work in the Skylaris group (University of Southampton) on large-scale first principles quantum simulations of battery materials for electric vehicles. The project will be co-supervised by Professor Chris-Kriton Skylaris and Dr Denis Kramer (Southampton) and Dr Felix Hanke (Dassault Systèmes, Cambridge) and will be based in Southampton with substantial placements at the industrial partner in Cambridge.

A revolution is currently taking place in transport with the rapid growth of clean vehicle technologies. Much of this effort is directed towards electric vehicles which have benefitted from the availability of Li ion batteries which offer a power to weight ratio useful for many applications. However, there are still substantial challenges in terms of battery performance during realistic operating conditions, such as safety, degradation and capacity fade. The key to the solution of many of these issues lies in the materials and the processes they perform within a battery.

This PhD project will apply highly accurate atomistic simulations on materials and interfaces involved in state-of-the-art battery technologies, to understand how the properties of these complex materials can be tailored to improve battery performance. Specifically, the ion transport properties and the link between material chemistry and battery performance will be explored in detail.
An essential tool for this task are quantum mechanical calculations from first principles which provide a very accurate description of materials. Conventionally such calculations have been limited to a few hundred atoms at most because the computational effort associated with first principles quantum methods such as Density Functional Theory (DFT) scales as the third power of the number of atoms and is computationally prohibitive. Recently this situation has started to change due to the ever-increasing power of supercomputers and new developments in theory such as linear-scaling DFT and in particular the ONETEP program for linear-scaling DFT which will be used for this project as it is capable of calculations with thousands of atoms and retains the near-complete basis set accuracy of conventional DFT.

A prominent role in this work will be played by recent and ongoing developments in ONETEP with novel highly accurate exchange correlation methods, advanced solvent models, and fast configuration sampling techniques. These quantum methods will be further developed and validated in test cases involving battery materials. Examples of areas critical for the understanding of battery functions where these methods can be used include the ion transport in the electrodes and the construction of models of the very complex Solid-Electrolyte Inter-phase (SEI) which is critical for the function of Li-ion batteries. As these are inherently multiscale problems the outputs from these simulations will be used to inform larger-scale models based on classical atomistic and continuum descriptions of materials. The pioneering applications of quantum methods during this PhD will be formulated into workflows that will provide robust generally applicable frameworks suitable for future simulations of batteries.
Dassault Systèmes will provide periods of placement in their research group in Cambridge where the PhD student will be able to get first-hand experience in industry standard multiscale simulation techniques applied to battery materials and in case studies from industry. The project will also involve close interaction with the Multiscale Modelling of Batteries consortium of the Faraday Institution, of which Southampton University is a founding partner.
This is a fully funded PhD studentship. Applications are encouraged from top-level graduates in Chemistry, Physics or related subject. Experience with first principles quantum mechanical calculations and/or classical molecular dynamics simulations is desirable but not essential.
If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email: c.skylaris@soton.ac.uk

Funding Notes

Due to funding restrictions this position is only open to UK students and EU students who meet the RCUK eligibility criteria.

References

Applications for a PhD in Chemistry should be submitted online at https://studentrecords.soton.ac.uk/BNNRPROD/bzsksrch.P_Search

Please ensure you select the academic session 2019-2020 in the academic year field and click on the Research radio button. Enter Chemistry in the search text field.

Please place Skylaris/battery-quantum in the field for proposed supervisor/project

General enquiries should be made to Professor Chris-Kriton Skylaris at c.skylaris@soton.ac.uk. Any queries on the application process should be made to feps-pgr-apply@soton.ac.uk

Applications will be considered in the order that they are received, and the position will be considered filled when a suitable candidate has been identified.

ONETEP

A linear-scaling code for quantum-mechanical calculations based on density-functional theory.

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NGCM PhD Programme

An EPSRC-funded doctoral training programme

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TMCS PhD Programme

An EPSRC-funded doctoral training programme

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