Back to search results

Research Associate in Developing Large-Scale DFT Software for the Next Decade and Beyond

Imperial College London - Department of Materials

Location: London
Salary: £38,194 to £50,834
Hours: Full Time
Contract Type: Fixed-Term/Contract
Placed On: 1st November 2022
Closes: 30th November 2022
Job Ref: ENG02348
 

Job description

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

We value your feedback on the quality of our adverts. If you have a comment to make about the overall quality of this advert, or its categorisation then please send us your feedback
Advert information

Type / Role:

Subject Area(s):

Location(s):

Job tools
 

PhD Alert Created

Job Alert Created

Your PhD alert has been successfully created for this search.

Your job alert has been successfully created for this search.

Ok Ok

PhD Alert Created

Job Alert Created

Your PhD alert has been successfully created for this search.

Your job alert has been successfully created for this search.

Manage your job alerts Manage your job alerts

Account Verification Missing

In order to create multiple job alerts, you must first verify your email address to complete your account creation

Request verification email Request verification email

jobs.ac.uk Account Required

In order to create multiple alerts, you must create a jobs.ac.uk jobseeker account

Create Account Create Account

Alert Creation Failed

Unfortunately, your account is currently blocked. Please login to unblock your account.

Email Address Blocked

We received a delivery failure message when attempting to send you an email and therefore your email address has been blocked. You will not receive job alerts until your email address is unblocked. To do so, please choose from one of the two options below.

Max Alerts Reached

A maximum of 5 Job Alerts can be created against your account. Please remove an existing alert in order to create this new Job Alert

Manage your job alerts Manage your job alerts

Creation Failed

Unfortunately, your alert was not created at this time. Please try again.

Ok Ok

Create PhD Alert

Create Job Alert

When you create this PhD alert we will email you a selection of PhDs matching your criteria.When you create this job alert we will email you a selection of jobs matching your criteria. Our Terms and Conditions and Privacy Policy apply to this service. Any personal data you provide in setting up this alert is processed in accordance with our Privacy Notice

Create PhD Alert

Create Job Alert

When you create this PhD alert we will email you a selection of PhDs matching your criteria.When you create this job alert we will email you a selection of jobs matching your criteria. Our Terms and Conditions and Privacy Policy apply to this service. Any personal data you provide in setting up this alert is processed in accordance with our Privacy Notice

 
 
More jobs from Imperial College London

Show all jobs for this employer …

More jobs like this
Join in and follow us

Browser Upgrade Recommended

jobs.ac.uk has been optimised for the latest browsers.

For the best user experience, we recommend viewing jobs.ac.uk on one of the following:

Google Chrome Firefox Microsoft Edge