Computational Scientist

Warrington (UK)
£38,318 – £44,166
27 Oct 2021
26 Nov 2021

Science and Technology Facilities Council
Position: Computational Scientist
Place: Daresbury Laboratory, SciTech Daresbury, Warrington
Salary: (UKRI Band E) £38,969 - £43,400 dependent upon skills and experience
Hours: Full Time
Contract type: Open ended

In this role, you will develop computational tools based on electronic structure theories, and will implement them in software with well-established user communities. These tools can be used by either computational scientists or the interpretation of experiments typically undertaken at National Laboratories (e.g., synchrotrons, neutron and muon sources, and large laser facilities). Your work will also involve scientific collaboration on the application of electronic structure methods in the area of materials science. You are well suited for this role if you are scientifically driven and highly motivated to team up with others and grow these activities. Consistent with the broad recruitment criteria below, the work plan will be finalised based on the strengths and inclinations of the successful candidate. Thus, this position will offer a very high degree of scientific and software development freedom as long as the work is aligned with the objectives of the available funding.

The funding for this position has the objective of developing computational tools for two main aims:

  • Equip UK computational research communities with the methods, software and training to perform cutting-edge science. The successful candidate will join CoSeC, the Computational Science Centre for Research Communities [1]. CoSeC supports the advancement of scientific research by developing and strengthening software to analyse and solve increasingly complex problems in multiple disciplines - physics, chemistry, life sciences, engineering, and more. Today CoSeC supports 20 research communities organized in Collaborative Computational Projects (CCPs) and high end computing consortia. The most relevant community for this role is CCP9 [2], a network connecting research groups in electronic structure from all over the UK, and promoting the development, maintenance and application of a number of cutting edge computational codes in the area of condensed matter.
  • Interpret experiments performed at the STFC Large experimental facilities (e.g., the UK Synchrotron Light Source Diamond, the ISIS neutron and muon source, and the Central Laser Facility) so as to enable experimentalists to get more and better science out of their measurements and data.

You will become involved with a number of different codes, both at the development and application levels, and demonstrate the ability to lead and develop new scientific projects effectively, collaborating with both the electronic structure community and STFC experimental facilities.

You will join the Theoretical and Computational Physics Group (TCPG) led by Dr Gilberto Teobaldi. This group is part of the STFC Scientific Computing Department. The position is open-ended and can be based at either the Daresbury (Warrington) or Rutherford Appleton Laboratory (Oxfordshire) sites. Regardless of the location, you will be expected to pursue and promote scientific interactions across the group and its varied activities.

In the cover letter of your application, please include also a scientific statement (Max 2 A4 pages, minimum font Arial 11pt, minimum margins 2cm) on your ambitions in computational physics over the next five years. Explicit reference to the envisaged benefits for the TCGP, CoSeC (CCP9) and STFC large-scale facilities is expected. Applications lacking this scientific statement in the cover letter will not be considered.

For informal enquiries about this position, please contact Dr Gilberto Teobaldi (

The main features of the role are:

  • Theoretical and modelling support for electronic structure CoSeC codes
  • Methodological developments to interpret and exploit the results of experimental measurements
  • Optimization and parallelization of CoSeC supported codes
  • Engage at the scientific level with the CCP9 and STFC communities, through networking, as well as organizing workshops and delivering hands-on courses as required
  • Application of the electronic structure codes and advances to materials of current scientific interest
  • Drafting of scientific papers demonstrating the new functionalities implemented in the codes
  • Active role in the drafting of scientific proposals to leverage external or STFC-internal resources

About you

We are looking for someone with the following attributes:

  • PhD in Computational Physics, Chemistry, Materials Science or related area
  • Experience in development of scientific codes
  • Detailed knowledge of electronic structure methods
  • Experience with software development in Fortran and/or C++
  • Eager to collaborate and work as part of a team
  • Highly motivated and capable of effectively leading and organizing individual research programs
  • Excellent oral and written communication skills in English.
  • Experienced or eager to develop skills in the interaction with scientists of experimental background
  • Eager to develop new synergies across the TCPG and its interfaces with the CCP9 as well as the wider CoSeC communities.

About us

This position will be embedded in Theoretical and Computational Physics Group of STFC-UKRI’s Scientific Computing Department. Through combining world-class facilities with major international collaborations, and some of the world’s most talented staff, we are driving ground-breaking advances in science and technology.

The Theoretical and Computational Physics Group plays a central role in a number of UK code development projects (CASTEP, CRYSTAL, ONETEP, Wannier90, and QUESTAAL codes among others), and is active in a large number of diverse scientific projects and collaborations with UK and overseas research facilities as well as world-leading academics in the UK and abroad.

An additional established activity in the group is the direct collaboration with the STFC large experimental Facilities (Diamond, ISIS, Central Laser Facility) and their users in order to validate methods, create and implement algorithms and software tools, and offer expertise to complement experiments and facilitate their interpretation.


STFC offers a benefits package designed to provide an excellent work/life balance including 30 days’ annual leave, flexible working hours and arrangements, and an exceptional pension plan. We have a strong emphasis on training and a commitment to continued professional development. Full details of offered benefits can be found on STFC’s careers pages

Essential Criteria:

  • PhD in Computational Physics, Chemistry, Materials Science or related area
  • Expertise in condensed matter or computational materials physics and well versed in the development and application of Density Functional Theory (DFT) or beyond DFT approaches with a special focus on interpretation of large-scale Facility experiments
  • Highly experienced in the development and documentation of electronic structure codes
  • Highly experienced in the development and documentation of electronic structure codes
  • Experience, commensurate to the career stage and previous working experience, in peer-reviewed dissemination of computational science research
  • Significant experience in using High Performance Computing resources
  • Extensive experience with software development in Fortran and/or C++
  • Excellent communication skills in spoken and written English
  • Proven project-management skills

Desirable Criteria:

  • Experience with team-working and, ideally, co-development of scientific software
  • Experience in effective collaboration with scientists of experimental background
  • Experience with as many as possible of between a) DFT and/or beyond-DFT electronic structure methods, b) Quantum Monte Carlo, c) simulation of correlated-electron systems, d) simulation of response functions in materials, and e) theory and simulation of superconductivity and/or electron-phonon coupling.
  • Experience with distributed (MPI) or hybrid (MPI-OMP) parallel programming
  • Excellent track-record, commensurate to the career stage and previous working experience, in peer-reviewed dissemination of scientific work
  • Track-record, commensurate to the career stage and previous working experience, in leverage of external funding, HPC resources included.

About The Science and Technology Facilities Council (STFC) 

The STFC is a world-leading multi-disciplinary science organisation where curiosity, blue-skies thinking meets practical, application-led science and engineering. Our goal is to deliver economic, societal, scientific and international benefits to the UK and its people – and more broadly to the world. 

As one of Europe’s largest research organisations, we’re trusted to support, enable and undertake ground-breaking projects in an outstanding diversity of fields. Through world-class facilities and people, we’re driving progressive advances in science, engineering, computing and technology. Our research seeks to understand the Universe from the largest astronomical scales to the tiniest constituents of matter, yet creates impact on a very tangible, human scale. 

For more information about STFC please visit 

You can also visit our careers site 

About UK Research Innovation (UKRI) 

UKRI is an organisation that brings together the seven disciplinary research councils, Research England and Innovate UK. Together, we build an independent organisation with a strong voice and vision ensuring the UK maintains its world-leading position in research and innovation. 

Supporting some of the world’s most exciting and challenging research projects, we develop and operate some of the most remarkable scientific facilities in the world. We are pushing the frontiers of human knowledge through fundamental research and delivering benefits for UK society and the economy through world-class research, skills and business-led innovation. 

More information can be found at  

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Disability Confident Employer

As users of the disability confident scheme, we guarantee to interview all disabled applicants who meet the minimum criteria for the vacancy/ies. We will ensure that individuals with disabilities are provided reasonable accommodation to participate in the job application or interview process, to perform essential job functions, and to receive other benefits and privileges of employment. Please contact us to request accommodation. 

How to apply 

Online applications only preferred for this role. Please submit a CV and covering letter which clearly outlines how you fulfil the criteria specified along with your motivation for UKRI and the role. Ensure that the job reference number is included in the filename description of each document uploaded. Note that failure to address the above criteria or submit an application without a covering letter may result in the application not being considered. Assessment will only be based upon the content of your submitted covering letter and CV and not the ‘experience’ section of the application. 

UKRI seeks to ensure it creates and maintains a system of openness, fairness and inclusion – a collaborative, trusted environment, which is attractive to and accessible to everyone who is interested in developing their career with us. 

Additional Information