Senior Computational Scientists – Accelerator Development and Multiscale Workflows

Science and Technology Facilities Council
Rutherford Appleton Laboratory, Harwell, Oxfordshire, UK and Daresbury
Laboratory, Sci-Tech Daresbury, Warrington, UK
Salary: £39,748 – £44,166 (dependent on skills and experience), plus a
recruitment and retention allowance of up to £4,000 per annum
Fixed Term (32 Months), Full time/Part Time (minimum of 25 hours a week).

We have an exciting opportunity for two Senior Computational Scientists to join the Scientific Computing Department’s team developing modern Materials and Molecular Modelling software on High Performance Computing (HPC) platforms. You will be doing ground breaking work alongside leading researchers at the cutting-edge of HPC.
About the Roles
The work forms part of the recently funded Particles At eXascale on High Performance Computers (PAX-HPC) grant [1] funded under ExCALIBUR, a major UK research programme that aims to deliver the next generation of high-performance simulation software for the highest-priority fields in UK research [2].
The first post, based at STFC’s Rutherford Appleton Laboratory, will focus on the efficient calculation of interatomic interactions on GPUs in both local basis set ab initio and classical Molecular Dynamics codes, such as DL_POLY, CP2K and CRYSTAL. This will be in
collaboration with other partners in the PAX-HPC project, especially at Lincoln University, and will require the use of existing code bases, such as those used to calculate four centre, two electron integrals, and the research and implementation of new ways to use such tools. The initial focus will be on mini-apps to define the best approach, and on this foundation a generic solution may be built for the scientific applications of interest.
The second post, based at STFC’s Daresbury Laboratory, will focus on complex parallel workflows with an emphasis on first principles multiscale modelling simulations, driven by the needs of applications in catalysis and electrochemistry. The work will involve researching and implementing advanced QM/MM approaches in the multiscale modelling package ChemShell, and investigating new large scale workflows in close collaboration with our PAX-HPC partners, such as GPU-aware execution of external QM codes, hybrid algorithms interfacing to leading materials modelling software, and integration with workflow management systems. A second strand of research will target exascale I/O applications, through standardised interfaces to middleware such as HDF5 and ADIOS2, to be showcased in DL_POLY, QUESTAAL and CASTEP.
A central tenet of the grant is knowledge exchange. You will attend regular meetings with the other research software engineers within PAX-HPC and present your work at larger meetings of the community and national and international conferences. We will also interact with other related activities funded under the ExCALIBUR umbrella such as training and outreach.
[1] EP/W026775/1,
[2] Exascale Computing Algorithms & Infrastructures Benefiting UK
We are looking for people with:
• A PhD (or equivalent experience) in a physical science or other
relevant field
• Evidence of modern software engineering
• Knowledge of at least one of modern Fortran, C or C++
• Knowledge of a scripting language (e.g. Python)
• Experience in a Unix/Linux command line environment
• Practical experience of at least one parallel programming
paradigm (e.g. MPI, OpenMP, GPUs)
• Examples of working in a team
• Good written communication skills as exemplified by technical reports, peer reviewed papers and/or similar material (e.g. a dissertation as part of a postgraduate degree)
You will also be asked to provide a relevant sample of code that you have written.
Please visit the UKRI job board for the full job specifications and to apply:
• Accelerator development:
• Multiscale workflows:
For informal enquiries about the positions, please contact Dr Ian Bush
( or Dr Thomas Keal (
Employee Benefits:
We provide a whole host of employee benefits including 30 days holiday (in addition to bank holidays), an excellent pension scheme, employee shopping/travel discounts, a salary sacrifice cycle to work scheme, plus many more benefits and wellbeing initiatives that enable our employees to have an excellent work-life balance.
UKRI is an Equal Opportunity & Disability Confident Employer.
Closing date for applications: 27 February 2022.
Interviews will be held on Zoom in early March 2022.

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