Strong correlation meets materials modelling: DMFT and GW in CASTEP
Lead Research Organisation:
University of York
Department Name: Physics
Abstract
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Organisations
Publications
Plekhanov E
(2018)
Many-body renormalization of forces in f -electron materials
in Physical Review B
| Description | This grant has now finished. The challenge was to adapt our general purpose materials modelling code, CASTEP, to reliably handle some materials with very complex electronic structure, known as 'strongly correlated materials. In this grant we developed two distinct approaches to treating these materials - DMFT and GW. The DMFT implementation was successful with a paper in press illustrating the code and some exemplar applications. Good progress was made towards the GW method but technical challenges meant that has not been completed. Instead, a key intermediate quantity - the susceptibility - was successfully calculated. Whilst this is a little short of the original objective, it has useful applications regardless of GW, and with direct application to a number of different experimental quantities. |
| Exploitation Route | The GW code within CASTEP has not been completed, although the susceptibility has been calculated. The DMFT code within CASTEP has been completed, but has not yet been released, due to technical difficulties in making it as robust as the rest of CASTEP. This is currently being investigated, to resolve a few remaining numerical stability issues, before it can be released as a modified version of CASTEP to an existing wide user base of research academics and industrial researchers. |
| Sectors | Electronics,Energy,Manufacturing, including Industrial Biotechology |
| URL | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.075129 |
| Title | CASTEP code |
| Description | A general purpose computer program for the calculation of the properties of materials, using quantum mechanics. CASTEP is distributed world-wide via Biovia (formerly Accelrys Inc) to many industrial partners, including Electronics, Aviation, Car manufacturers, consumer electronic devices, pharmaceuticals, etc. Beneficiaries: Many industrial customers of the CASTEP code, including electronics, aviation, automobile and pharmaceuticals. Examples include Canon, Toyota, General Motors, etc. Contribution Method: Probert and Hasnip (PDRA) are two of the 6 core developers of the CASTEP code. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Impact | Academic highlights include the theoretical prediction of the existence of graphane; theoretical prediction of new stable high-pressure phases of aluminium, ammonia, nitrogen, water, hydrogen and carbon; electronic defect modelling in many important semiconductors; growth of polar oxides; see http://www.castep.org/CASTEP/ResearchHighlights for more. Industrial impact is often kept secret - but can see CASTEP cited in over 70 patent applications in recent years. CASTEP was also an Impact Case Study for REF 2021 |
| URL | http://www.castep.org |