The University of Southampton
Skylaris Research Group


The following postdoctoral positions and fully funded PhD projects are available. Interested applicants should contact Prof. Chris-Kriton Skylaris (




Postdoctoral Research Fellow in developing linear-scaling electronic structure methods for the multi-scale modelling of batteries

Computational Systems Chemistry
Location:  Highfield Campus
Salary:   £29,799 to £36,613 per annum
Full Time Fixed Term for 18 Months (with opportunity to extend to up to three years)
Closing Date:   Friday 27 April 2018
Interview Date:   To be confirmed 
Reference:  996118EB

The University of Southampton, a leading Russell 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 coupling linear-scaling electronic structure with coarser models for the multi-scale modelling of batteries. This major initiative, spanning three faculties, builds on the long-standing reputation of the University in the field and is fully integrated with national activities. 

This project is part of the large interdisciplinary Multi-Scale Modelling consortium on batteries within the new Faraday Institution ( ) 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 with the ONETEP code. The project will be on the development of theory and code for hybrid methods 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 will also 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, classical mechanics and solvent models for simulations of materials, surfaces and molecules. 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.

Potential applicants are advised to contact Prof Chris-Kriton Skylaris  ( for more details.

Applications 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 completion of PhD. Prior to the qualification being awarded the title of Senior Research Assistant will be given.

For this post, you will have excellent team-working and communication skills, enjoy a challenge and thrive in a fast-paced and dynamic environment and a commitment to work with colleagues in other fields and institutes. Experience in battery research, experimental and/or theoretical, would be advantageous. 

The position is tenable as soon as possible, initially for 18 months, with opportunity to extend to up to three years.

Application procedure:

You should submit your completed online application form at The application deadline will be midnight on the closing date stated above. If you need any assistance, please call Matt Saxby (Recruitment Team) on +44 (0) 23 8059 3462. Please quote reference 996118EB on all correspondence.




Multiscale simulations of organic photovoltaics from first principles quantum mechanics

Project Description

Applications are invited for a prestigious industrial CASE PhD studentship, sponsored by Merck, in the Skylaris research group to work on applying large-scale first principles quantum mechanical simulations to Organic Photovoltaics (OPVs).

A great deal of research effort has been devoted to studying OPV physics, but the connection between molecular structure of materials and device performance is still far from clear. Computer modelling of OPVs has largely been limited to different regimes: on the one hand phenomenological or coarse-grained simulations which lose the molecular picture from sight; on the other hand, very detailed and accurate quantum mechanical calculations on model small molecules in vacuum which do not capture the scales where the relevant electronic processes occur.

This PhD project will use first principles quantum mechanical calculations to provide a detailed atomic-level understanding of OPV materials on a far larger scale than possible before by using the ONETEP program for linear-scaling first principles quantum mechanical calculations. The studies will investigate the reaction mechanisms of molecules that form the polymers used in OPVs and the ways in which they are formed/packed together with input from experimental data. We will utilise several of the capabilities of ONETEP, such as structure optimizations, transition state searches, and descriptors such as IP, EA and Eg for the various models. We will also use the novel capabilities for calculations of excited states with the linear-scaling time-dependent DFT (LS-TDDFT) method of ONETEP. As state-of-the-art and emerging simulation technologies will be used for this work it is expected that the project will also involve some method development within the ONETEP code. Having the capability for accurate simulation of the processes behind OPV operation on a scale that is relevant to the real materials is a fundamental advantage of the tools we will use for this work. However, a relevant question which we will have to address is how to construct models of this scale that correspond to real OPV structures and for this we will need to perform force-field based molecular dynamics simulations of these materials, together with input from experimental characterisation information that will be provided by our collaborators in Merck.

The project will be co-supervised by Professor Chris-Kriton Skylaris (University of Southampton) and Dr Michal Krompiec (Merck). It will be based in the group of Professor Chris-Kriton Skylaris in Southampton with frequent interaction and visits to collaborators in Merck.

Funding Notes

This is a fully funded PhD studentship for 3 years. 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:

Due to funding restrictions this position is only open to UK/EU applicants.


Applications for a PhD in Chemistry should be submitted online at

Please ensure you select the academic session 2018-2019 in the academic year field and click on the Research radio button. Enter Chemistry in the search text field.

Please place Skylaris/OPV-Merck in the field for proposed supervisor/project

General enquiries should be made to Professor Chris-Kriton Skylaris at Any queries on the application process should be made to

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.




NGCM-0112: New approaches for simulations of reactions in high energy materials based on large-scale first principles quantum mechanics

Project Description

High energy materials find use in many important technological applications ranging from batteries, to new fuels, to explosives. Due to their nature, these materials tend to have a high tendency to decompose and thus their long term storage and preservation poses significant challenges.

The goal of this project is to use and further develop atomistic simulation methods to understand at the atomic level the mechanisms that lead to decomposition of such materials and how these vary under different external conditions and chemical additives. For example, nitrocellulose (NC) is a high energy polymeric material which degrades by a number of different chemical processes over time. The rates of these processes depend upon the material’s particular environmental conditions. At temperatures between 100 °C and 200 °C it undergoes thermolysis at the nitrate ester groups releasing NO2. At lower temperatures, and in the presence of water, it undergoes hydrolysis to again yield NO2. The NO2 released then reacts within the binder materials generating reduced products such as NO and N2O which have been observed experimentally. However, the precise reactions which take place, how these might depend upon local conditions (such as the presence of water), and their rates (allowing for an estimation of the amount of product generated in a given time), are currently not well understood. Such problems are inherently multiscale and a hierarchy of methods need to be used to tackle the different length-scales and time-scales involved. For example, dynamics simulations with classical force fields will be used to explore the conformational space that the polymer chains can reach. At the same time, to simulate chemical reactions we will need to use methods such as first principles quantum mechanical calculations that explicitly describe the electronic rearrangements in molecules.

Conventional quantum approaches are typically limited to simulations with no more than a few tens of atoms, as the computational effort scales with the third power in the number of atoms in the simulation. However, the modelling of complex polymeric materials will require simulations with up to several thousand atoms. To achieve this we propose to use the linear-scaling DFT program ONETEP which we develop in our group and is able to perform quantum calculations with thousands of atoms. Particular challenges in this project will be the identification of possible reactions and the development of approaches to follow particular reaction paths.

The project will be supervised by Professor Chris-Kriton Skylaris at the University of Southampton and by industrial collaborators.

This project is open only to applicants who are UK nationals.

If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email:, Tel: +44 (0) 2380 59 9381.

This project is run through participation in the EPSRC Centre for Doctoral Training in Next Generation Computational Modelling ( For details of our 4 Year PhD programme, please see

For a details of available projects click here


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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