Research Associate in developing large-scale DFT software for the next decade and beyond

Job summary

The ONETEP linear-scaling density-functional theory (DFT) program (www.onetep.org) is the leading code of its kind, with the capability to simulate systems consisting of thousands to tens of thousands of atoms with first-principles accuracy. ONETEP has been successfully applied to problems in, e.g., nanomaterials, biochemistry, and molecular spectroscopy. The distinctive feature of ONETEP is its use of a minimal set of local orbitals or...

Job listing information

  • Reference ENG02231
  • Date posted 27 July 2022
  • Closing date 29 August 2022

Job description

Job summary

The ONETEP linear-scaling density-functional theory (DFT) program (www.onetep.org) is the leading code of its kind, with the capability to simulate systems consisting of thousands to tens of thousands of atoms with first-principles accuracy. ONETEP has been successfully applied to problems in, e.g., nanomaterials, biochemistry, and molecular spectroscopy. The distinctive feature of ONETEP is its use of a minimal set of local orbitals or non-orthogonal generalised Wannier functions (NGWFs) adaptively optimised in situ to describe the electronic structure. This provides accuracy equivalent to leading plane-wave DFT methods and much greater efficiency for large simulations.

This research associate position is funded by a UKRI/EPSRC grant, the purpose of which is to make the ONETEP code base sustainable for the future, and to develop new functionality that expands ONETEP’s scope to materials and systems that are of significant interest to the theoretical and experimental research communities represented by our project partners (e.g., researchers at the Diamond Light Source, the ISIS Neutron and Muon Source, and the Royce Deposition Facility), but that are currently beyond the limits of conventional DFT approaches. Examples include, but are not limited to, complex surfaces and 2D heterostructures.

Duties and responsibilities

Key responsibilities include:

  • To design and implement new low-level data structures within the ONETEP code to enable future software sustainability and new functionalities
  • To develop new functionality in the ONETEP code, in particular self-consistent Brillouin zone sampling to enable applications to, e.g., complex surfaces and 2D heterostructures
  • To demonstrate the capability of these developments through exemplar applications to materials of interest and in collaboration with project partners, where appropriate
  • To collaborate closely with other researchers working in areas of relevance, e.g., ONETEP developers at Imperial and other institutions
  • To participate in the provision of training and guidance of new and existing users of ONETEP both at Imperial and in the wider community, e.g., our project partners
  • To prepare progress reports and to draft publications for submission to refereed journals
  • To prepare material for presentation in oral and poster formats and to deliver presentations at seminars, conferences and workshops
  • To maintain accurate and complete records of all findings and to ensure that research data is managed appropriately
  • To attend progress and management meetings as required and network with the other research groups
  • To comply with relevant College policies, including Financial Regulations, Equal Opportunities Policy, Promoting Race Equality Policy, Health and Safety Policy, Information Systems Security Policy and Intellectual Property Rights and Register of Interests Policies

Essential requirements

Candidates/post holders will be expected to demonstrate the following:

  • Research Associate: Hold a PhD (or equivalent) in Physics, Chemistry, Materials Science or a closely related discipline, or equivalent research, industrial or commercial experience
  • Research Assistant: Near completion of a PhD (or equivalent) in Physics, Chemistry, Materials Science or a closely related discipline, or equivalent research, industrial or commercial experience
  • Experience of developing methods and software for first-principles electronic structure calculations and applying them to extended condensed matter systems
  • Track record of high-quality research, commensurate with career stage, and practical experience of working within a professional research environment and publishing in relevant peer-reviewed journals
  • Thorough knowledge of electronic structure theory and methods for first-principles calculations, particularly those relevant to the ONETEP code
  • Knowledge of concepts related to the electronic properties of extended condensed matter systems

Further information

Candidates who have not yet been officially awarded their PhD will be appointed as Research Assistant within the salary range £36,694 - £39,888 per annum.

Further information about the position can be obtained from Prof Arash Mostofi (a.mostofi@imperial.ac.uk).

Further guidance about the recruitment process may be sought from Mrs Darakshan Khan (d.khan@imperial.ac.uk).

Documents

About Imperial College London

Imperial College London is the UK’s only university focussed entirely on science, engineering, medicine and business and we are consistently rated in the top 10 universities in the world.

You will find our main London campus in South Kensington, with our hospital campuses located nearby in West and North London. We also have Silwood Park in Berkshire and state-of-the-art facilities in development at our major new campus in White City.

We work in a multidisciplinary and diverse community for education, research, translation and commercialisation, harnessing science and innovation to tackle the big global challenges our complex world faces.

It’s our mission to achieve enduring excellence in all that we do for the benefit of society – and we are looking for the most talented people to help us get there.

Additional information

Please note that job descriptions cannot be exhaustive, and the post-holder may be required to undertake other duties, which are broadly in line with the above key responsibilities.

Imperial College is committed to equality of opportunity and to eliminating discrimination. All employees are expected to follow the Imperial Values & Behaviours framework. Our values are: 

  • Respect              
  • Collaboration
  • Excellence          
  • Integrity
  • Innovation

In addition to the above, employees are required to observe and comply with all College policies and regulations.

We are committed to equality of opportunity, to eliminating discrimination and to creating an inclusive working environment for all. We therefore encourage candidates to apply irrespective of age, disability, marriage or civil partnership status, pregnancy or maternity, race, religion and belief, gender reassignment, sex, or sexual orientation. We are an Athena SWAN Silver Award winner, a Disability Confident Leader and a Stonewall Diversity Champion.

For technical issues when applying online please email support.jobs@imperial.ac.uk.