Job listings

Job announcements relevant to people interested in electronic structure calculations

Research Associate to develop computational tool ... (1 reply)

[email protected]
6 months ago
[email protected] 6 months ago

Applications are welcome for a 4 year post-doctoral position to develop new simulation tools (density functional tight binding and kinetic Monte Carlo based) to study corrosion at the atomic scale. Deadline for submissions is 26th September 2017.

This post holder will be situated in the Department of Materials at Imperial College (, and will be part of the Thomas Young Centre (, a world leading organisation spanning four universities across London which focuses on the study of materials properties and behaviour through the application of theory and computer simulation. The project is funded by the EPSRC (, and is led by Dr Andrew Horsfield (PI, together with Prof Tony Paxton of King’s College London (

A team spanning Imperial College and King’s College is setting about transforming our ability to simulate corrosion at the atomic scale. This will be achieved by introducing methods that have not existed until now. You will help develop, deliver, and demonstrate the methods and computer codes that will make this possible. This will involve: developing open boundary molecular dynamics; building parameter sets to study the aqueous corrosion of Mg; computing key electrochemical quantities; investigating standard non-equilibrium electrochemistry results; building and applying a kinetic Monte Carlo code for localised corrosion; supporting the research of PhD students. We emphasise the team nature of this project.

We are looking for candidates that have:

+ Successfully developed a substantial piece of computer code suitable for HPC
+ Substantial experience of performing electronic structure calculations
+ Good understanding of quantum mechanics
+ Good knowledge of self-consistent field electronic structure methods
+ Good knowledge of code optimisation techniques for HPC
+ Proven ability to write high quality computer code
+ Proven ability to write high quality scientific publications
+ Proven ability to communicate well in a team
+ Excellent presentation skills
+ Excellent mathematical skills
+ Proven ability to develop and apply new concepts
+ Proven ability to conduct a detailed review of recent literature

Our preferred method of application is online via our website at the following link: (select “Job Search” and enter the job reference no EN20170285LE). Please complete and upload an application form as directed and submit any other relevant supporting documents such as your full CV.

Should you have any queries please contact, Andrew Horsfield – [email protected]

[email protected]
6 months ago
[email protected] 6 months ago

This position is part of a larger project. There is a similar position also available at King's College London. Information about this position can be found at:

If you are interested in either position, you might wish to apply for both.

Back to Job listings...

Leave a Reply

Ab initio (from electronic structure) calculation of complex processes in materials