Computational Scientist

STFC - The Science and Technology Facilities Council - STFC Daresbury Laboratory

3 Years fixed term

About Us

The Science and Technology Facilities Council (STFC) is one of Europe’s largest research organisations. We’re trusted to support, enable and undertake pioneering projects in an amazing diversity of fields. Through world-class facilities and people, we’re driving ground-breaking advances in science and technology.

About The Role

We now have an exciting opportunity for a talented Computational Scientist to join the Virtual Materials Market Place (VIMMP) team at the Computational Chemistry Group and contribute to the development and implementation of the VIMMP project objectives. You will work in partnership with a complementary Computer/Data Scientist to exploit knowledge of modelling methodologies and involve elements of underlying research in data structuring and formatting to meet the challenges in developing the required metadata, as well as implementing it in various codes and testing it for industrially-relevant use cases.

List of Duties/Work Programme/Responsibilities:

  • Implementation of metadata handlers into DL_POLY and DL_MESO according to developed data standards to facilitate interoperability
  • Developing multiscale links between modelling methods
  • Modelling translation services to academic and industrial partners
  • Prepare and deliver training to industrial partners
  • Participate in the entire development life cycle, from requirements gathering to solutions deployment
  • Ensure developed solutions are flexible, secure and scalable
  • Work closely with all VIMMP partners
  • Lead the design and implementation of technical solutions/architectures
  • Create reports, presentation and high-quality user-orientated information such as user documents, training courses and web pages
  • Perform use case analysis and capture user requirements.

You will be expected to communicate effectively with a range of STFC staff and external partners.  UK and overseas travel will be required to attend meetings, conferences and presentations.

About You

We are looking for adaptable and experienced computational scientists with interests in research software creation, interoperability and data curation. Knowledge, experience or a higher degree in materials or multiscale modelling are advantageous. The ability to design, specify and implement complex algorithms in software using high-level programming and scripting languages is essential – extensive practical knowledge of Fortran/C and Python is crucial.

Experience working with high performance computing environments, developing and managing software and data in those environments is essential.  Interest in particle-based simulations and experience in multidisciplinary research are desirable.

Previous experience in using more than one type of modelling method is a must. 

Experience with developing coarse-graining strategies, mesoscale modelling techniques and workflows for multiscale modelling is highly advantageous.

Excellent communication and interpersonal skills are required to communicate and collaborate effectively with people from diverse backgrounds, along with effective presentational skills to deliver to technical and non-technical audiences.

You will be educated to a PhD or equivalent level in an appropriate discipline, or with relevant experience, with good communication skills and the ability to solve complex problems and work independently. 

Experience in participating in projects across organisations (academic and industrial) will be beneficial.

Any other Relevant Information

To be considered for the higher role applicants must demonstrate:

  • Good scientific research track record (published technical reports and peer reviewed papers) with scope for creativity and adaptive thinking in applying accepted methods and techniques in the area of multiscale modelling
  • Experience with organising and delivering training, assistance and consultancy in the areas of coarse-graining/mesoscale/multiscale modelling and software engineering (requiring thorough and up-to-date knowledge of fundamental principles and a broad-range experience across a range of issues with computational chemistry software)
  • Ability to attract and secure funding as well as commercial interest to projects of relevance to computational chemistry research, or responsibility and ownership for significant area of specific work, usually within broader remit of a more senior person (supervision of projects, people, resources).


An excellent index linked pension scheme, 30 days leave allowance and flexi-time are offered. Full details of offered benefits can be found on STFC’s careers pages (

To Apply

Applicants are required to include a cover letter outlining their suitability for this role. Please also state where you saw this role advertised.

Applications are handled by UK SBS; to apply please visit our job board at Applicants who are unable to apply online should contact us by telephone on +44 (0)1793 867000.

The closing date for applications is 15th December 2017.