Opportunity for a talented software developer to implement new methodology within linear-scaling density functional theory software, enabling large-scale simulation of molecules and materials.

The Department of Physics seeks to appoint a Research Associate to work on development of methods and exemplar applications of large-scale Density Functional Theory. The position will be in the group of Dr Nicholas Hine, within the Theory Group of the Department of Physics. We seek an individual with a track record in the development and application of first-principles electronic structure calculations on extended systems, to work with us on developing the ONETEP linear-scaling density-functional theory code (http://www.onetep.org).

The project will involve re-engineering core algorithms and data structures in ONETEP to underpin the software’s future sustainability, and developing new code bringing together a range of new and previously-prototyped functionality for novel simulation capabilities. These functionalities include spin orbit coupling, time-dependent DFT for excited states, and others, with emphasis to be chosen according to the skills and interests of the appointee. Probable application areas include simulating 2D materials and their heterostructures, and/or excited states of molecular systems in the vicinity of surfaces. Systems of interest will be chosen in collaboration with our experimental colleagues and project partners at the Diamond Light Source, the ISIS Neutron and Muon Source, and the Royce Deposition Facility.

This position is an exciting opportunity to take a leading role in the ONETEP project and to collaborate and form links with researchers working on different aspects of the same project at Imperial College London, at Southampton University and at the Science and Technologies Facilities Council (STFC), as well as with experimentalist groups at the facilities mentioned above. Warwick hosts a large and vibrant community researching theory and simulation of materials, including the HetSys Centre for Doctoral Training and the Warwick Centre for Predictive Modelling, and the state-of-the-art computing facilities of the Scientific Computing RTP.

How to Apply

Please use the online form here for all applications:

https://atsv7.wcn.co.uk/search_engine/jobs.cgi?owner=5062452&ownertype=fair&jcode=1884613&vt_template=1457&adminview=1

Please direct any informal inquiries to Nicholas Hine ([email protected]), but note that the link above must be used for formal applications.

Applications to both this position and simultaneously to the other positions advertised as part of this project (at Imperial and later at Southampton) are strongly encouraged.

Context

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 fellow 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.