Modelling of Advanced Functional Materials using Terascale Computing

Lead Research Organisation: Imperial College London
Department Name: Dept of Chemistry


High Performance Computing offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and there will be a step change in these opportunities with the advent of the HECToR facility. This proposal will build on the expertise in the UK Materials Chemistry Consortium in order to exploit this world leading facility in a wide-ranging programme of research in the chemistry and physics of functional materials, i.e. materials that have important properties and applications. The project will have seven main thematic areas. In the first, catalysis, we will develop realistic models of several key catalytic systems including those used in auto-exhaust catalysis. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations with HECToR offer unrivalled opportunities for developing detailed and realistic models. Research into environmental materials is developing rapidly and simulations offer new opportunities to probe problems such as the immobilisation of pollutants by minerals. Nano-chemistry has wide-ranging applications in both catalysis and electronics and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science is emerging as a particularly challenging and exciting field and simulations will solve problems ranging from the properties of bone-materials composites to the fundamental processes of biomineralisation. Energy materials are clearly of key importance and simulations with HECToR offer the opportunity of rapid progress especially in the fields of fuel cells, solid state batteries and materials for nuclear reactors. The field of quantum devices poses major challenges relating to the fundamental electronic structure of materials that can be solved using the large-scale simulations that HECToR will enable. To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the HECToR facility, and the project will play a leading role in the development of code, which can exploit the new facilities.
Description The efficient implementation, porting and distribution of the CRYSTAL software for the HPCx and ARCHER massively parallel computers.

Two discoveries that have application in efficient information processing through spintronics.

The discovery of vacancy migration mechanisms in graphene and its use to generate a high temperature semiconducting magnetic phase.

The discovery of high temperature antiferromagnetism in a molecular semiconductor thin film.

The development of a new model of grain boundary diffusion in ceramic films that will be applied to the modelling of corrosion.

A detailed understanding of the decomposition of solar cell materials - perovskite MA-halides - in queues environments

A model of the BiVO heterojunction.
Exploitation Route The advances in first principles software will be used in 1000+ commercial and academic research groups world wide in projects involving chemistry, physics, materials and earth sciences and biology.

The discoveries of organic, semiconductors with ordered magnetic states at room temperature are fundamental advances that may find application in future systems for digital information storage and processing.
Sectors Chemicals,Education,Electronics,Energy

Description Developments of the CRYSTAL software for computing excited states using TD-DFT theory and for the efficient use of massively parallel computers have been incorporated into the CRYSTAL-17 package and released to a world wide community of users.
First Year Of Impact 2018
Sector Chemicals,Digital/Communication/Information Technologies (including Software),Education,Energy,Environment
Impact Types Economic